Add new embeddings folder
Browse files- .gitattributes +36 -0
- new_embeddings/cell_line_embeddings/cell_line_embedding_qwen3_5120.csv +0 -0
- new_embeddings/drug_embeddings/chemberta2MLM_embeddings_cls.csv +3 -0
- new_embeddings/drug_embeddings/chemberta2MLM_embeddings_max.csv +3 -0
- new_embeddings/drug_embeddings/chemberta2MLM_embeddings_mean.csv +3 -0
- new_embeddings/drug_embeddings/chemberta2MLM_invalid_smiles.csv +86 -0
- new_embeddings/drug_embeddings/chemberta2MTR_embeddings_cls.csv +3 -0
- new_embeddings/drug_embeddings/chemberta2MTR_embeddings_max.csv +3 -0
- new_embeddings/drug_embeddings/chemberta2MTR_embeddings_mean.csv +3 -0
- new_embeddings/drug_embeddings/chemberta2MTR_invalid_smiles.csv +85 -0
- new_embeddings/drug_embeddings/chemberta_invalid_smiles.csv +85 -0
- new_embeddings/drug_embeddings/molformer_base_embeddings_cls.sh000.csv +3 -0
- new_embeddings/drug_embeddings/molformer_base_embeddings_max.sh000.csv +3 -0
- new_embeddings/drug_embeddings/molformer_base_embeddings_mean.sh000.csv +3 -0
- new_embeddings/drug_embeddings/molformer_base_invalid_smiles.csv +0 -0
- new_embeddings/drug_embeddings/morgan_fingerprint_1024.csv +3 -0
- new_embeddings/drug_embeddings/rdkit_200.csv +3 -0
- new_embeddings/drug_embeddings/scaled_embeddings/morgan_fingerprint_1024.csv +3 -0
- new_embeddings/drug_embeddings/scaled_embeddings/rdkit_200.csv +3 -0
- new_embeddings/gene_embeddings/CCLE_1270.csv +3 -0
- new_embeddings/gene_embeddings/CCLE_1270_symbol.csv +3 -0
- new_embeddings/gene_embeddings/CCLE_300_ENSEMBLID.csv +3 -0
- new_embeddings/gene_embeddings/CRISPRGeneEffect.csv +3 -0
- new_embeddings/gene_embeddings/embeddings_borzoi_max.csv +3 -0
- new_embeddings/gene_embeddings/embeddings_borzoi_mean.csv +3 -0
- new_embeddings/gene_embeddings/embeddings_borzoi_median.csv +3 -0
- new_embeddings/gene_embeddings/enformer_embeddings_max.csv +3 -0
- new_embeddings/gene_embeddings/enformer_embeddings_mean.csv +3 -0
- new_embeddings/gene_embeddings/enformer_embeddings_mean_symbol.csv +3 -0
- new_embeddings/gene_embeddings/enformer_embeddings_median.csv +3 -0
- new_embeddings/gene_embeddings/esm2_embeddings_mean.csv +3 -0
- new_embeddings/gene_embeddings/esm2_embeddings_mean_symbol.csv +3 -0
- new_embeddings/gene_embeddings/gene2vec_d200.csv +3 -0
- new_embeddings/gene_embeddings/genept_3072.csv +3 -0
- new_embeddings/gene_embeddings/omics_d256.tsv +3 -0
- new_embeddings/gene_embeddings/pops_mat_d256.tsv +3 -0
- new_embeddings/gene_embeddings/scaled_embeddings/borzoi_1536.csv +3 -0
- new_embeddings/gene_embeddings/scaled_embeddings/esm2_1280.csv +3 -0
- new_embeddings/gene_embeddings/scaled_embeddings/gene_effect_1178.csv +3 -0
- new_embeddings/gene_embeddings/scaled_embeddings/gene_effect_205.csv +3 -0
- new_embeddings/gene_embeddings/scaled_embeddings/genept_3072.csv +3 -0
- new_embeddings/gene_embeddings/scaled_embeddings/wikicrow_4096.csv +3 -0
.gitattributes
CHANGED
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@@ -70,3 +70,39 @@ custom_splits_info/iv_info.csv filter=lfs diff=lfs merge=lfs -text
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| 70 |
embeddings/intervention_embeddings/CTRP_with_smiles_simscaled.csv filter=lfs diff=lfs merge=lfs -text
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| 71 |
embeddings/intervention_embeddings/ccle_T_pca_300_enformer_full_gene_mean_PCA_500_scaled.csv filter=lfs diff=lfs merge=lfs -text
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| 72 |
embeddings/intervention_embeddings/global_iv_scaledv3.csv filter=lfs diff=lfs merge=lfs -text
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| 70 |
embeddings/intervention_embeddings/CTRP_with_smiles_simscaled.csv filter=lfs diff=lfs merge=lfs -text
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| 71 |
embeddings/intervention_embeddings/ccle_T_pca_300_enformer_full_gene_mean_PCA_500_scaled.csv filter=lfs diff=lfs merge=lfs -text
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| 72 |
embeddings/intervention_embeddings/global_iv_scaledv3.csv filter=lfs diff=lfs merge=lfs -text
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| 73 |
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new_embeddings/drug_embeddings/chemberta2MLM_embeddings_cls.csv filter=lfs diff=lfs merge=lfs -text
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| 74 |
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new_embeddings/drug_embeddings/chemberta2MLM_embeddings_max.csv filter=lfs diff=lfs merge=lfs -text
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| 75 |
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new_embeddings/drug_embeddings/chemberta2MLM_embeddings_mean.csv filter=lfs diff=lfs merge=lfs -text
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| 76 |
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new_embeddings/drug_embeddings/chemberta2MTR_embeddings_cls.csv filter=lfs diff=lfs merge=lfs -text
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| 77 |
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new_embeddings/drug_embeddings/chemberta2MTR_embeddings_max.csv filter=lfs diff=lfs merge=lfs -text
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| 78 |
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new_embeddings/drug_embeddings/chemberta2MTR_embeddings_mean.csv filter=lfs diff=lfs merge=lfs -text
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| 79 |
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new_embeddings/drug_embeddings/molformer_base_embeddings_cls.sh000.csv filter=lfs diff=lfs merge=lfs -text
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| 80 |
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new_embeddings/drug_embeddings/molformer_base_embeddings_max.sh000.csv filter=lfs diff=lfs merge=lfs -text
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| 81 |
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new_embeddings/drug_embeddings/molformer_base_embeddings_mean.sh000.csv filter=lfs diff=lfs merge=lfs -text
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| 82 |
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new_embeddings/drug_embeddings/morgan_fingerprint_1024.csv filter=lfs diff=lfs merge=lfs -text
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| 83 |
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new_embeddings/drug_embeddings/rdkit_200.csv filter=lfs diff=lfs merge=lfs -text
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| 84 |
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new_embeddings/drug_embeddings/scaled_embeddings/morgan_fingerprint_1024.csv filter=lfs diff=lfs merge=lfs -text
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| 85 |
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new_embeddings/drug_embeddings/scaled_embeddings/rdkit_200.csv filter=lfs diff=lfs merge=lfs -text
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| 86 |
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new_embeddings/gene_embeddings/CCLE_1270.csv filter=lfs diff=lfs merge=lfs -text
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| 87 |
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new_embeddings/gene_embeddings/CCLE_1270_symbol.csv filter=lfs diff=lfs merge=lfs -text
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| 88 |
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new_embeddings/gene_embeddings/CCLE_300_ENSEMBLID.csv filter=lfs diff=lfs merge=lfs -text
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| 89 |
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new_embeddings/gene_embeddings/CRISPRGeneEffect.csv filter=lfs diff=lfs merge=lfs -text
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| 90 |
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new_embeddings/gene_embeddings/embeddings_borzoi_max.csv filter=lfs diff=lfs merge=lfs -text
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| 91 |
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new_embeddings/gene_embeddings/embeddings_borzoi_mean.csv filter=lfs diff=lfs merge=lfs -text
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| 92 |
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new_embeddings/gene_embeddings/embeddings_borzoi_median.csv filter=lfs diff=lfs merge=lfs -text
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| 93 |
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new_embeddings/gene_embeddings/enformer_embeddings_max.csv filter=lfs diff=lfs merge=lfs -text
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| 94 |
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new_embeddings/gene_embeddings/enformer_embeddings_mean.csv filter=lfs diff=lfs merge=lfs -text
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| 95 |
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new_embeddings/gene_embeddings/enformer_embeddings_mean_symbol.csv filter=lfs diff=lfs merge=lfs -text
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| 96 |
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new_embeddings/gene_embeddings/enformer_embeddings_median.csv filter=lfs diff=lfs merge=lfs -text
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| 97 |
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new_embeddings/gene_embeddings/esm2_embeddings_mean.csv filter=lfs diff=lfs merge=lfs -text
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| 98 |
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new_embeddings/gene_embeddings/esm2_embeddings_mean_symbol.csv filter=lfs diff=lfs merge=lfs -text
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| 99 |
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new_embeddings/gene_embeddings/gene2vec_d200.csv filter=lfs diff=lfs merge=lfs -text
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| 100 |
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new_embeddings/gene_embeddings/genept_3072.csv filter=lfs diff=lfs merge=lfs -text
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| 101 |
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new_embeddings/gene_embeddings/omics_d256.tsv filter=lfs diff=lfs merge=lfs -text
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| 102 |
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new_embeddings/gene_embeddings/pops_mat_d256.tsv filter=lfs diff=lfs merge=lfs -text
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| 103 |
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new_embeddings/gene_embeddings/scaled_embeddings/borzoi_1536.csv filter=lfs diff=lfs merge=lfs -text
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| 104 |
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new_embeddings/gene_embeddings/scaled_embeddings/esm2_1280.csv filter=lfs diff=lfs merge=lfs -text
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| 105 |
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new_embeddings/gene_embeddings/scaled_embeddings/gene_effect_1178.csv filter=lfs diff=lfs merge=lfs -text
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| 106 |
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new_embeddings/gene_embeddings/scaled_embeddings/gene_effect_205.csv filter=lfs diff=lfs merge=lfs -text
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| 107 |
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new_embeddings/gene_embeddings/scaled_embeddings/genept_3072.csv filter=lfs diff=lfs merge=lfs -text
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| 108 |
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new_embeddings/gene_embeddings/scaled_embeddings/wikicrow_4096.csv filter=lfs diff=lfs merge=lfs -text
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new_embeddings/cell_line_embeddings/cell_line_embedding_qwen3_5120.csv
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new_embeddings/drug_embeddings/chemberta2MLM_embeddings_cls.csv
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version https://git-lfs.github.com/spec/v1
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oid sha256:ec246280ee5614954a01861b632888465441ed42a74a351543a730e9b4b262bb
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size 1210715204
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new_embeddings/drug_embeddings/chemberta2MLM_embeddings_max.csv
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version https://git-lfs.github.com/spec/v1
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oid sha256:4511e342d346b0d00f183d33b43dfd6ce6a5d087a24486a05a4032f64c379e93
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size 1102911395
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new_embeddings/drug_embeddings/chemberta2MLM_embeddings_mean.csv
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:6281fd830f18e3c61ec1911e67c180189c37ef9b3be1591bdeee9f5f215ce2fb
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| 3 |
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size 1233275038
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new_embeddings/drug_embeddings/chemberta2MLM_invalid_smiles.csv
ADDED
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@@ -0,0 +1,86 @@
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| 1 |
+
row_index,smiles
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| 2 |
+
21015,O=C(C(O)CO)C(O)C(O)CO[P](=O)(=O)O
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| 3 |
+
21376,C[N+](C)(C)CCOP(=O)(OCC1OC(n2ccc(=N)nc2O)C(O)C1O)O[P](=O)(=O)[O-]
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| 4 |
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21684,CN(CCCCN(C)CCCN[P](=O)(=O)O[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3[nH]cnc(=N)c3=[N+]=C2)C(O)C1O)CCCN=C([O-])CCCCC1SCC2N=C(O)NC21
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| 5 |
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24869,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O[P](=O)(=O)O
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25931,COc1cc(Nc2ncc(F)c(N=c3ccc4c([nH]3)N(CO[P](=O)(=O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
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| 7 |
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26384,N=c1nc([O-])c2c([nH]1)=[N+](C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O)C=[N+]=2
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| 8 |
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28414,Cc1c(C)c2c(c(C)c1O[P](=O)(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
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| 9 |
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30349,Nc1nc(F)nc2c1ncn2C1OC(CO[P](=O)(=O)O)C(O)C1O
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32955,NCCCC(O)([P](=O)(=O)O)[P](=O)(=O)O
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36200,COC1(c2cccc(O[P](=O)(=O)O)c2)OOC12C1CC3CC(C1)CC2C3
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38448,N=c1nc2c(c[nH]1)ncn2CC1(OC[P](=O)(=O)O)CC1
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| 15 |
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40633,O=C(O)C[P](=O)(=O)O
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40934,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O[P](=O)(=O)O
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41026,Cc1cc(=O)oc2cc(O[P](=O)(=O)O)ccc12
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43849,COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O[P](=O)(=O)O
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44890,CC(C)(CO[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3[nH]cnc(=N)c3=[N+]=C2)C(O)C1O[P](=O)(=O)O)C(=O)C(O)NCCC([O-])=NCCS
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| 20 |
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49320,O=[P](O)(=NCCCl)NCCCl
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| 21 |
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50151,Cc1ncc(CO[P](=O)(=O)O)c(C=O)c1O
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50667,N=c1nc[nH]c2c1=[N+]=C[N+]=2C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O
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| 23 |
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50984,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO[P](=O)(=O)O
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| 24 |
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55591,CC(C)CC(N[P](=O)(=O)OC1OC(C)C(O)C(O)C1O)C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O
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| 25 |
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56943,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(C[P](=O)(=O)O)c1=O
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| 26 |
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| 27 |
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60486,Cc1ncc([N+](=O)[O-])n1CC(CN1CCOCC1)O[P](=O)(=O)O
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61179,O=[P](=O)(O)O[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3ncnc([O-])c3=[N+]=C2)C(O)C1O
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64633,O=C1N(CO[P](=O)(=O)O)C(O)=NC1(c1ccccc1)c1ccccc1
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| 32 |
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65475,Nc1ncnc2c1ncn2C1OC(CO[P](=O)(=O)O)C(O)C1O
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| 33 |
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69011,O=[P](=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
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69963,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](=O)(=O)O
|
| 35 |
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72576,NCCCNCCS[P](=O)(=O)O
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| 36 |
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76053,O=[P](=O)(O)OC1OC(CO)C(O)C(O)C1O
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| 37 |
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77345,O=C(O)c1ccccc1O[P](=O)(=O)O
|
| 38 |
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78049,O=[P](=O)(O)Oc1ccc2ccccc2c1
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| 39 |
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78973,CCC(N=C(C)O)([P](=O)(=O)O)[P](=O)(=O)O
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| 40 |
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79131,CC(C)Cc1sc(=N)[nH]c1-c1ccc([P](=O)(=O)O)o1
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| 41 |
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79658,O=[P](=O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
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| 42 |
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83075,O=C(C(O)CO[P](=O)(=O)O)C(O)C(O)CO[P](=O)(=O)O
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| 43 |
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84926,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO[P](=O)(=O)O
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| 44 |
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86505,O=[N+]([O-])c1ccc(O[P](=O)(=O)O)cc1
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| 45 |
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86993,CC1(F)C(O)C(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)OC1[N+]1=C[CH+]C(O)=NC1=O
|
| 46 |
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87273,O=C1N=C(O)[CH+]C=[N+]1C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O
|
| 47 |
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89213,O=[P](=O)(O)Oc1cccc2ccccc12
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| 48 |
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90685,CC(O)=NC1=NC(=O)[N+](C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C2O)=C[CH+]1
|
| 49 |
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92404,O=[P](=O)(O)C[P](=O)(=O)O
|
| 50 |
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92574,Nc1ncnc2c1ncn2CCOC[P](=O)(=O)O
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| 51 |
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93002,NC(CO[P](=O)(=O)O)C(=O)O
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| 52 |
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93168,Nc1cc(N2CCN(CC[P](=O)(=O)O)CC2)nc(=NCC2CCC(CNCCCNC3CCCCC3)CC2)[nH]1
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| 53 |
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93996,Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO[P](=O)(=O)O)c2cc1C
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| 54 |
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94237,O=[P](=O)(O)F
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| 55 |
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94339,O=[P](=O)(O)OC(CO)CO
|
| 56 |
+
95386,CCCCCN(C)CCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 57 |
+
95409,CC(C)CN(CC(O[P](=O)(=O)O)C(Cc1ccccc1)N=C(O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
|
| 58 |
+
95659,N=C([O-])C1=CN(C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)OCC3OC([N+]4=c5[nH]cnc(=N)c5=[N+]=C4)C(O[P](=O)(=O)O)C3O)C(O)C2O)C=CC1
|
| 59 |
+
97440,CC(=C(CCO[P](=O)(=O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)[nH]c1=N
|
| 60 |
+
97449,N=c1ccn(CC(CO)OC[P](=O)(=O)O)c(O)n1
|
| 61 |
+
100246,CCON=C(C(O)=NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(N=[P](=O)([O-])O)n1
|
| 62 |
+
103361,O=[P](=O)(O)Oc1c(O)oc(C(O)CO)c1O
|
| 63 |
+
103634,NCCNCC([P](=O)(=O)O)[P](=O)(=O)O
|
| 64 |
+
104274,O=[P](=O)(O)C(Cl)(Cl)[P](=O)(=O)O
|
| 65 |
+
104603,O=C(O)CCC(C[P](=O)(=O)O)C(=O)O
|
| 66 |
+
105710,CC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 67 |
+
108874,N=c1nc(O)c2ncn(C3OC(CO[P](=O)(=O)O)C(O)C3O)c2[nH]1
|
| 68 |
+
109177,N=C1[CH+]C=[N+](C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C2O)C(O)=N1
|
| 69 |
+
109756,CC1OC1[P](=O)(=O)O
|
| 70 |
+
110944,CC(NC(c1cccc2[nH]c(=O)c(=O)[nH]c12)[P](=O)(=O)O)c1ccc(Br)cc1
|
| 71 |
+
111497,CN(CC(=O)O)C(=N)N=[P](=O)(O)O
|
| 72 |
+
116122,COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[P](=O)(=O)O)c2)c(OC)c1
|
| 73 |
+
119676,C[N+](C)(C)CCO[P](=O)(=O)O
|
| 74 |
+
121103,NCCO[P](=O)(=O)O
|
| 75 |
+
121255,CC(Cn1cnc2c(N)ncnc21)OC[P](=O)(=O)O
|
| 76 |
+
121809,N=c1[nH]ccc(Oc2ccc(N=C(O)c3cn(CO[P](=O)(=O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
|
| 77 |
+
122974,CCCC1CC(C(O)=NC(C(C)Cl)C2OC(SC)C(O[P](=O)(=O)O)C(O)C2O)N(C)C1
|
| 78 |
+
123840,O=[P](=O)(O)OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
|
| 79 |
+
126142,CC(OC1OCCN(Cc2nc(=O)n([P](=O)(=O)O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
| 80 |
+
129034,CSCCNC1=NC(=[S+]CCC(F)(F)F)N=C2C1=NC=[N+]2C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)C(Cl)(Cl)[P](=O)(=O)O)C(O)C1O
|
| 81 |
+
129828,O=c1nc(O)ccn1C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 82 |
+
130999,O=C(O)[P](=O)(=O)O
|
| 83 |
+
131243,O=[P](=O)(O)OCC(O)CO
|
| 84 |
+
132621,NCCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 85 |
+
134818,CCC(C)C1N=C(O)C(CCCNC(=N)N)N=C(O)C(C)N=C(O)C(CCCCN)N=C(O)C2CSSCC3N=C(O)CN=C(O)CN=C(O)C(Cc4ccc(O)cc4)N=C(O)C(C(C)C)N=C(O)C(Cc4ccccc4)N=C(O)C(C(C)O)N=C(O)C(CCC(=N)O)N=C(O)C(CSSCC(N=C(O)C(CC(=O)O)N=C(O)C(CCC(=O)O)N=C(O)C(C)N=C(O)C(CO)N=C(O)C(CCCCN)N=C(O)C(Cc4ccccc4)N=C(O)C(CC(=N)O)N=C(O)C(CC(=N)O)N=C(O)C(CCCNC(=N)N)N=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CCCNC(=N)N)N=C3O)C(O)=NC(CCSC)C(O)=NC(CCCNC(=N)N)C(O)=NC(C(C)O)C(O)=NC(C(O)=NCC(O)=NCC(O)=NC(C)C(=O)O)CSSCC(N=C(O)C(Cc3ccccc3)N=C(O)C(CC(=O)O)N=C(O)C3CCCN3C(=O)C(N)CCCNC(=N)N)C(O)=NC(CC(C)C)C(O)=NC(CCC(=O)O)C(=O)N3CCCC3C(=O)N3CCCC3C(O)=NC(Cc3ccc(O)cc3)C(O)=NC(C(C)O)C(O)=NCC(=O)N3CCCC3C(O)=N2)N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(C)N=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CC(=N)O)N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(Cc2ccccc2)N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(CCCNC(=N)N)N=C(O)C(C(C)CC)N=C1O
|
| 86 |
+
136588,Cn1nnc(-c2ccc(-c3ccc(N4CC(CO[P](=O)(=O)O)OC4=O)cc3F)cn2)n1
|
new_embeddings/drug_embeddings/chemberta2MTR_embeddings_cls.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:30df433fb8b1ac7c8e6c7d50ddaffd7918868557263acdefb31528ad94b9ddce
|
| 3 |
+
size 654750473
|
new_embeddings/drug_embeddings/chemberta2MTR_embeddings_max.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:47449b3e7132be73016a66874652c2be4e795862878a3a77bed8bb8ff62f321e
|
| 3 |
+
size 623777400
|
new_embeddings/drug_embeddings/chemberta2MTR_embeddings_mean.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8873404bccfa7c03ecae538f12dbecdbd6e6c92bed8e330890577875d4f023f2
|
| 3 |
+
size 627976297
|
new_embeddings/drug_embeddings/chemberta2MTR_invalid_smiles.csv
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
row_index,smiles
|
| 2 |
+
21015,O=C(C(O)CO)C(O)C(O)CO[P](=O)(=O)O
|
| 3 |
+
21376,C[N+](C)(C)CCOP(=O)(OCC1OC(n2ccc(=N)nc2O)C(O)C1O)O[P](=O)(=O)[O-]
|
| 4 |
+
21684,CN(CCCCN(C)CCCN[P](=O)(=O)O[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3[nH]cnc(=N)c3=[N+]=C2)C(O)C1O)CCCN=C([O-])CCCCC1SCC2N=C(O)NC21
|
| 5 |
+
24869,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O[P](=O)(=O)O
|
| 6 |
+
25931,COc1cc(Nc2ncc(F)c(N=c3ccc4c([nH]3)N(CO[P](=O)(=O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
|
| 7 |
+
26384,N=c1nc([O-])c2c([nH]1)=[N+](C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O)C=[N+]=2
|
| 8 |
+
28414,Cc1c(C)c2c(c(C)c1O[P](=O)(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
|
| 9 |
+
30349,Nc1nc(F)nc2c1ncn2C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 10 |
+
32955,NCCCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 11 |
+
36200,COC1(c2cccc(O[P](=O)(=O)O)c2)OOC12C1CC3CC(C1)CC2C3
|
| 12 |
+
38448,N=c1nc2c(c[nH]1)ncn2CC1(OC[P](=O)(=O)O)CC1
|
| 13 |
+
39017,N=C(O)c1ccc[n+](C2OC(CO[P](=O)(=O)[O-])C(O)C2O)c1
|
| 14 |
+
40505,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CO[P](=O)(=O)O
|
| 15 |
+
40633,O=C(O)C[P](=O)(=O)O
|
| 16 |
+
40934,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O[P](=O)(=O)O
|
| 17 |
+
41026,Cc1cc(=O)oc2cc(O[P](=O)(=O)O)ccc12
|
| 18 |
+
43849,COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O[P](=O)(=O)O
|
| 19 |
+
44890,CC(C)(CO[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3[nH]cnc(=N)c3=[N+]=C2)C(O)C1O[P](=O)(=O)O)C(=O)C(O)NCCC([O-])=NCCS
|
| 20 |
+
49320,O=[P](O)(=NCCCl)NCCCl
|
| 21 |
+
50151,Cc1ncc(CO[P](=O)(=O)O)c(C=O)c1O
|
| 22 |
+
50667,N=c1nc[nH]c2c1=[N+]=C[N+]=2C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O
|
| 23 |
+
50984,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO[P](=O)(=O)O
|
| 24 |
+
55591,CC(C)CC(N[P](=O)(=O)OC1OC(C)C(O)C(O)C1O)C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O
|
| 25 |
+
56943,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(C[P](=O)(=O)O)c1=O
|
| 26 |
+
57649,N=C1[CH+]C=[N+](C2CC(O)C(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)O2)C(O)=N1
|
| 27 |
+
60486,Cc1ncc([N+](=O)[O-])n1CC(CN1CCOCC1)O[P](=O)(=O)O
|
| 28 |
+
61012,O=C(O)C(O)(Cc1cccnc1)[P](=O)(=O)O
|
| 29 |
+
61179,O=[P](=O)(O)O[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3ncnc([O-])c3=[N+]=C2)C(O)C1O
|
| 30 |
+
63100,O=[P](=O)(O)OC1C(O[P](=O)(=O)O)C(O[P](=O)(=O)O)C(O[P](=O)(=O)O)C(O[P](=O)(=O)O)C1O[P](=O)(=O)O
|
| 31 |
+
64633,O=C1N(CO[P](=O)(=O)O)C(O)=NC1(c1ccccc1)c1ccccc1
|
| 32 |
+
65475,Nc1ncnc2c1ncn2C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 33 |
+
69011,O=[P](=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
|
| 34 |
+
69963,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](=O)(=O)O
|
| 35 |
+
72576,NCCCNCCS[P](=O)(=O)O
|
| 36 |
+
76053,O=[P](=O)(O)OC1OC(CO)C(O)C(O)C1O
|
| 37 |
+
77345,O=C(O)c1ccccc1O[P](=O)(=O)O
|
| 38 |
+
78049,O=[P](=O)(O)Oc1ccc2ccccc2c1
|
| 39 |
+
78973,CCC(N=C(C)O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 40 |
+
79131,CC(C)Cc1sc(=N)[nH]c1-c1ccc([P](=O)(=O)O)o1
|
| 41 |
+
79658,O=[P](=O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
|
| 42 |
+
83075,O=C(C(O)CO[P](=O)(=O)O)C(O)C(O)CO[P](=O)(=O)O
|
| 43 |
+
84926,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO[P](=O)(=O)O
|
| 44 |
+
86505,O=[N+]([O-])c1ccc(O[P](=O)(=O)O)cc1
|
| 45 |
+
86993,CC1(F)C(O)C(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)OC1[N+]1=C[CH+]C(O)=NC1=O
|
| 46 |
+
87273,O=C1N=C(O)[CH+]C=[N+]1C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O
|
| 47 |
+
89213,O=[P](=O)(O)Oc1cccc2ccccc12
|
| 48 |
+
90685,CC(O)=NC1=NC(=O)[N+](C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C2O)=C[CH+]1
|
| 49 |
+
92404,O=[P](=O)(O)C[P](=O)(=O)O
|
| 50 |
+
92574,Nc1ncnc2c1ncn2CCOC[P](=O)(=O)O
|
| 51 |
+
93002,NC(CO[P](=O)(=O)O)C(=O)O
|
| 52 |
+
93168,Nc1cc(N2CCN(CC[P](=O)(=O)O)CC2)nc(=NCC2CCC(CNCCCNC3CCCCC3)CC2)[nH]1
|
| 53 |
+
93996,Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO[P](=O)(=O)O)c2cc1C
|
| 54 |
+
94237,O=[P](=O)(O)F
|
| 55 |
+
94339,O=[P](=O)(O)OC(CO)CO
|
| 56 |
+
95386,CCCCCN(C)CCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 57 |
+
95409,CC(C)CN(CC(O[P](=O)(=O)O)C(Cc1ccccc1)N=C(O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
|
| 58 |
+
95659,N=C([O-])C1=CN(C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)OCC3OC([N+]4=c5[nH]cnc(=N)c5=[N+]=C4)C(O[P](=O)(=O)O)C3O)C(O)C2O)C=CC1
|
| 59 |
+
97440,CC(=C(CCO[P](=O)(=O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)[nH]c1=N
|
| 60 |
+
97449,N=c1ccn(CC(CO)OC[P](=O)(=O)O)c(O)n1
|
| 61 |
+
100246,CCON=C(C(O)=NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(N=[P](=O)([O-])O)n1
|
| 62 |
+
103361,O=[P](=O)(O)Oc1c(O)oc(C(O)CO)c1O
|
| 63 |
+
103634,NCCNCC([P](=O)(=O)O)[P](=O)(=O)O
|
| 64 |
+
104274,O=[P](=O)(O)C(Cl)(Cl)[P](=O)(=O)O
|
| 65 |
+
104603,O=C(O)CCC(C[P](=O)(=O)O)C(=O)O
|
| 66 |
+
105710,CC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 67 |
+
108874,N=c1nc(O)c2ncn(C3OC(CO[P](=O)(=O)O)C(O)C3O)c2[nH]1
|
| 68 |
+
109177,N=C1[CH+]C=[N+](C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C2O)C(O)=N1
|
| 69 |
+
109756,CC1OC1[P](=O)(=O)O
|
| 70 |
+
110944,CC(NC(c1cccc2[nH]c(=O)c(=O)[nH]c12)[P](=O)(=O)O)c1ccc(Br)cc1
|
| 71 |
+
111497,CN(CC(=O)O)C(=N)N=[P](=O)(O)O
|
| 72 |
+
116122,COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[P](=O)(=O)O)c2)c(OC)c1
|
| 73 |
+
119676,C[N+](C)(C)CCO[P](=O)(=O)O
|
| 74 |
+
121103,NCCO[P](=O)(=O)O
|
| 75 |
+
121255,CC(Cn1cnc2c(N)ncnc21)OC[P](=O)(=O)O
|
| 76 |
+
121809,N=c1[nH]ccc(Oc2ccc(N=C(O)c3cn(CO[P](=O)(=O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
|
| 77 |
+
122974,CCCC1CC(C(O)=NC(C(C)Cl)C2OC(SC)C(O[P](=O)(=O)O)C(O)C2O)N(C)C1
|
| 78 |
+
123840,O=[P](=O)(O)OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
|
| 79 |
+
126142,CC(OC1OCCN(Cc2nc(=O)n([P](=O)(=O)O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
| 80 |
+
129034,CSCCNC1=NC(=[S+]CCC(F)(F)F)N=C2C1=NC=[N+]2C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)C(Cl)(Cl)[P](=O)(=O)O)C(O)C1O
|
| 81 |
+
129828,O=c1nc(O)ccn1C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 82 |
+
130999,O=C(O)[P](=O)(=O)O
|
| 83 |
+
131243,O=[P](=O)(O)OCC(O)CO
|
| 84 |
+
132621,NCCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 85 |
+
136588,Cn1nnc(-c2ccc(-c3ccc(N4CC(CO[P](=O)(=O)O)OC4=O)cc3F)cn2)n1
|
new_embeddings/drug_embeddings/chemberta_invalid_smiles.csv
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
row_index,smiles
|
| 2 |
+
21015,O=C(C(O)CO)C(O)C(O)CO[P](=O)(=O)O
|
| 3 |
+
21376,C[N+](C)(C)CCOP(=O)(OCC1OC(n2ccc(=N)nc2O)C(O)C1O)O[P](=O)(=O)[O-]
|
| 4 |
+
21684,CN(CCCCN(C)CCCN[P](=O)(=O)O[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3[nH]cnc(=N)c3=[N+]=C2)C(O)C1O)CCCN=C([O-])CCCCC1SCC2N=C(O)NC21
|
| 5 |
+
24869,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O[P](=O)(=O)O
|
| 6 |
+
25931,COc1cc(Nc2ncc(F)c(N=c3ccc4c([nH]3)N(CO[P](=O)(=O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
|
| 7 |
+
26384,N=c1nc([O-])c2c([nH]1)=[N+](C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O)C=[N+]=2
|
| 8 |
+
28414,Cc1c(C)c2c(c(C)c1O[P](=O)(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
|
| 9 |
+
30349,Nc1nc(F)nc2c1ncn2C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 10 |
+
32955,NCCCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 11 |
+
36200,COC1(c2cccc(O[P](=O)(=O)O)c2)OOC12C1CC3CC(C1)CC2C3
|
| 12 |
+
38448,N=c1nc2c(c[nH]1)ncn2CC1(OC[P](=O)(=O)O)CC1
|
| 13 |
+
39017,N=C(O)c1ccc[n+](C2OC(CO[P](=O)(=O)[O-])C(O)C2O)c1
|
| 14 |
+
40505,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CO[P](=O)(=O)O
|
| 15 |
+
40633,O=C(O)C[P](=O)(=O)O
|
| 16 |
+
40934,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O[P](=O)(=O)O
|
| 17 |
+
41026,Cc1cc(=O)oc2cc(O[P](=O)(=O)O)ccc12
|
| 18 |
+
43849,COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O[P](=O)(=O)O
|
| 19 |
+
44890,CC(C)(CO[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3[nH]cnc(=N)c3=[N+]=C2)C(O)C1O[P](=O)(=O)O)C(=O)C(O)NCCC([O-])=NCCS
|
| 20 |
+
49320,O=[P](O)(=NCCCl)NCCCl
|
| 21 |
+
50151,Cc1ncc(CO[P](=O)(=O)O)c(C=O)c1O
|
| 22 |
+
50667,N=c1nc[nH]c2c1=[N+]=C[N+]=2C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O
|
| 23 |
+
50984,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO[P](=O)(=O)O
|
| 24 |
+
55591,CC(C)CC(N[P](=O)(=O)OC1OC(C)C(O)C(O)C1O)C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O
|
| 25 |
+
56943,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(C[P](=O)(=O)O)c1=O
|
| 26 |
+
57649,N=C1[CH+]C=[N+](C2CC(O)C(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)O2)C(O)=N1
|
| 27 |
+
60486,Cc1ncc([N+](=O)[O-])n1CC(CN1CCOCC1)O[P](=O)(=O)O
|
| 28 |
+
61012,O=C(O)C(O)(Cc1cccnc1)[P](=O)(=O)O
|
| 29 |
+
61179,O=[P](=O)(O)O[P-](=O)(=O)O[P-](=O)(=O)OCC1OC([N+]2=c3ncnc([O-])c3=[N+]=C2)C(O)C1O
|
| 30 |
+
63100,O=[P](=O)(O)OC1C(O[P](=O)(=O)O)C(O[P](=O)(=O)O)C(O[P](=O)(=O)O)C(O[P](=O)(=O)O)C1O[P](=O)(=O)O
|
| 31 |
+
64633,O=C1N(CO[P](=O)(=O)O)C(O)=NC1(c1ccccc1)c1ccccc1
|
| 32 |
+
65475,Nc1ncnc2c1ncn2C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 33 |
+
69011,O=[P](=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
|
| 34 |
+
69963,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](=O)(=O)O
|
| 35 |
+
72576,NCCCNCCS[P](=O)(=O)O
|
| 36 |
+
76053,O=[P](=O)(O)OC1OC(CO)C(O)C(O)C1O
|
| 37 |
+
77345,O=C(O)c1ccccc1O[P](=O)(=O)O
|
| 38 |
+
78049,O=[P](=O)(O)Oc1ccc2ccccc2c1
|
| 39 |
+
78973,CCC(N=C(C)O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 40 |
+
79131,CC(C)Cc1sc(=N)[nH]c1-c1ccc([P](=O)(=O)O)o1
|
| 41 |
+
79658,O=[P](=O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
|
| 42 |
+
83075,O=C(C(O)CO[P](=O)(=O)O)C(O)C(O)CO[P](=O)(=O)O
|
| 43 |
+
84926,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO[P](=O)(=O)O
|
| 44 |
+
86505,O=[N+]([O-])c1ccc(O[P](=O)(=O)O)cc1
|
| 45 |
+
86993,CC1(F)C(O)C(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)OC1[N+]1=C[CH+]C(O)=NC1=O
|
| 46 |
+
87273,O=C1N=C(O)[CH+]C=[N+]1C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C1O
|
| 47 |
+
89213,O=[P](=O)(O)Oc1cccc2ccccc12
|
| 48 |
+
90685,CC(O)=NC1=NC(=O)[N+](C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C2O)=C[CH+]1
|
| 49 |
+
92404,O=[P](=O)(O)C[P](=O)(=O)O
|
| 50 |
+
92574,Nc1ncnc2c1ncn2CCOC[P](=O)(=O)O
|
| 51 |
+
93002,NC(CO[P](=O)(=O)O)C(=O)O
|
| 52 |
+
93168,Nc1cc(N2CCN(CC[P](=O)(=O)O)CC2)nc(=NCC2CCC(CNCCCNC3CCCCC3)CC2)[nH]1
|
| 53 |
+
93996,Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO[P](=O)(=O)O)c2cc1C
|
| 54 |
+
94237,O=[P](=O)(O)F
|
| 55 |
+
94339,O=[P](=O)(O)OC(CO)CO
|
| 56 |
+
95386,CCCCCN(C)CCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 57 |
+
95409,CC(C)CN(CC(O[P](=O)(=O)O)C(Cc1ccccc1)N=C(O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
|
| 58 |
+
95659,N=C([O-])C1=CN(C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)OCC3OC([N+]4=c5[nH]cnc(=N)c5=[N+]=C4)C(O[P](=O)(=O)O)C3O)C(O)C2O)C=CC1
|
| 59 |
+
97440,CC(=C(CCO[P](=O)(=O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)[nH]c1=N
|
| 60 |
+
97449,N=c1ccn(CC(CO)OC[P](=O)(=O)O)c(O)n1
|
| 61 |
+
100246,CCON=C(C(O)=NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(N=[P](=O)([O-])O)n1
|
| 62 |
+
103361,O=[P](=O)(O)Oc1c(O)oc(C(O)CO)c1O
|
| 63 |
+
103634,NCCNCC([P](=O)(=O)O)[P](=O)(=O)O
|
| 64 |
+
104274,O=[P](=O)(O)C(Cl)(Cl)[P](=O)(=O)O
|
| 65 |
+
104603,O=C(O)CCC(C[P](=O)(=O)O)C(=O)O
|
| 66 |
+
105710,CC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 67 |
+
108874,N=c1nc(O)c2ncn(C3OC(CO[P](=O)(=O)O)C(O)C3O)c2[nH]1
|
| 68 |
+
109177,N=C1[CH+]C=[N+](C2OC(CO[P-](=O)(=O)O[P-](=O)(=O)O[P](=O)(=O)O)C(O)C2O)C(O)=N1
|
| 69 |
+
109756,CC1OC1[P](=O)(=O)O
|
| 70 |
+
110944,CC(NC(c1cccc2[nH]c(=O)c(=O)[nH]c12)[P](=O)(=O)O)c1ccc(Br)cc1
|
| 71 |
+
111497,CN(CC(=O)O)C(=N)N=[P](=O)(O)O
|
| 72 |
+
116122,COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O[P](=O)(=O)O)c2)c(OC)c1
|
| 73 |
+
119676,C[N+](C)(C)CCO[P](=O)(=O)O
|
| 74 |
+
121103,NCCO[P](=O)(=O)O
|
| 75 |
+
121255,CC(Cn1cnc2c(N)ncnc21)OC[P](=O)(=O)O
|
| 76 |
+
121809,N=c1[nH]ccc(Oc2ccc(N=C(O)c3cn(CO[P](=O)(=O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
|
| 77 |
+
122974,CCCC1CC(C(O)=NC(C(C)Cl)C2OC(SC)C(O[P](=O)(=O)O)C(O)C2O)N(C)C1
|
| 78 |
+
123840,O=[P](=O)(O)OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
|
| 79 |
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126142,CC(OC1OCCN(Cc2nc(=O)n([P](=O)(=O)O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
| 80 |
+
129034,CSCCNC1=NC(=[S+]CCC(F)(F)F)N=C2C1=NC=[N+]2C1OC(CO[P-](=O)(=O)O[P-](=O)(=O)C(Cl)(Cl)[P](=O)(=O)O)C(O)C1O
|
| 81 |
+
129828,O=c1nc(O)ccn1C1OC(CO[P](=O)(=O)O)C(O)C1O
|
| 82 |
+
130999,O=C(O)[P](=O)(=O)O
|
| 83 |
+
131243,O=[P](=O)(O)OCC(O)CO
|
| 84 |
+
132621,NCCC(O)([P](=O)(=O)O)[P](=O)(=O)O
|
| 85 |
+
136588,Cn1nnc(-c2ccc(-c3ccc(N4CC(CO[P](=O)(=O)O)OC4=O)cc3F)cn2)n1
|
new_embeddings/drug_embeddings/molformer_base_embeddings_cls.sh000.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f94d6575f4dda185b5b1e220503af4edf0bced989d11c020ba1cd5b961522895
|
| 3 |
+
size 1244242466
|
new_embeddings/drug_embeddings/molformer_base_embeddings_max.sh000.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:c0f2ffaa4534f995c5b36cee24e3d65e16d8c8524927fac0a38ccf28364ff369
|
| 3 |
+
size 1106793432
|
new_embeddings/drug_embeddings/molformer_base_embeddings_mean.sh000.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0599d6bda2c84dd518fcf77d850630aff489385cf486a6ce7d468a6322d9a1c7
|
| 3 |
+
size 1241327191
|
new_embeddings/drug_embeddings/molformer_base_invalid_smiles.csv
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
new_embeddings/drug_embeddings/morgan_fingerprint_1024.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:672f69718de416f4256b8b54e478e741cdc22f6fc1c10ec7b479bc840b9eaa62
|
| 3 |
+
size 2887058483
|
new_embeddings/drug_embeddings/rdkit_200.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4760c83d163d990ac53804d0fdaf4dad77d494640d4204da0eed62a8b5ed8824
|
| 3 |
+
size 556467755
|
new_embeddings/drug_embeddings/scaled_embeddings/morgan_fingerprint_1024.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:f3ee89181b679beed1815f1d37b27a1dedfd4c3e1ce89c5ed20bce7f7e4e1d90
|
| 3 |
+
size 572553834
|
new_embeddings/drug_embeddings/scaled_embeddings/rdkit_200.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:f3ee89181b679beed1815f1d37b27a1dedfd4c3e1ce89c5ed20bce7f7e4e1d90
|
| 3 |
+
size 572553834
|
new_embeddings/gene_embeddings/CCLE_1270.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:d9c1f677447336ce37e6909ede34171b4836e40b5237f2d5a86692d56c70daf7
|
| 3 |
+
size 655707749
|
new_embeddings/gene_embeddings/CCLE_1270_symbol.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:9d99e039a0b52d1d407e409cfd9a26f9eb02410e4f5adfeb4dc18c87a243c6ad
|
| 3 |
+
size 655350924
|
new_embeddings/gene_embeddings/CCLE_300_ENSEMBLID.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b7f5222a298a517a8784df557236857e101cbb24fe16eb81b84dee78e10e2363
|
| 3 |
+
size 358742467
|
new_embeddings/gene_embeddings/CRISPRGeneEffect.csv
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:3d8f3ec6dbf2db7ff834b79b508622ec0b226f3518003fe96ecf5a4fcf167e3b
|
| 3 |
+
size 428678699
|
new_embeddings/gene_embeddings/embeddings_borzoi_max.csv
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