Gina El Nesr commited on
Commit ·
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Parent(s): 889a4a9
convert to npy
Browse files- README.md +3 -3
- data/json/RelaxDB_133x_22jan2025.json +0 -0
- data/json/RelaxDB_133x_30aug2025.json +0 -0
- data/json/RelaxDB_161x_UNFILTERED_22jan2025.json +0 -0
- data/json/RelaxDB_161x_UNFILTERED_30aug2025.json +0 -0
- data/json/RelaxDB_CPMG_22jan2025.json +0 -1
- data/json/RelaxDB_all_field_strengths_22jan2025.json +0 -0
- data/json/RelaxDB_all_field_strengths_30aug2025.json +0 -0
- data/json/RelaxDB_with_other_metrics_22jan2025.json +0 -0
- data/json/RelaxDB_with_other_metrics_30aug2025.json +0 -0
- data/metadata/RelaxDB_133x_22jan2025.npy +3 -0
- data/metadata/RelaxDB_133x_30aug2025.npy +3 -0
- data/metadata/RelaxDB_161x_UNFILTERED_22jan2025.npy +3 -0
- data/metadata/RelaxDB_161x_UNFILTERED_30aug2025.npy +3 -0
- data/metadata/RelaxDB_CPMG_22jan2025.npy +3 -0
- data/metadata/RelaxDB_all_field_strengths_22jan2025.npy +3 -0
- data/metadata/RelaxDB_all_field_strengths_30aug2025.npy +3 -0
- data/metadata/RelaxDB_with_other_metrics_22jan2025.npy +3 -0
- data/metadata/RelaxDB_with_other_metrics_30aug2025.npy +3 -0
- data/probs/probs_aa.csv +0 -20
- data/probs/probs_aa.npy +3 -0
- data/probs/probs_aa_dssp.csv +0 -58
- data/probs/probs_aa_dssp.npy +3 -0
- data/probs/probs_dssp.csv +0 -4
- data/probs/probs_dssp.npy +3 -0
README.md
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@@ -27,7 +27,7 @@ This HF datasets hosts the files for the RelaxDB data. More information on analy
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- `relaxdb/af2_pdbs`: contains all of the af2 models used for input and evaluation in `.pdb` format
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- `relaxdb/split_files`: contains split files for the provided datasets.
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- `data/
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- `data/probs`: contains saved frequencies from mBMRB-Train, stored for calculating dummy baselines.
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## Usage
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@@ -42,11 +42,11 @@ df = dataset["relaxdb"].to_pandas()
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```
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This dataset includes protein structure files (.pdb) stored separately from the tabular data.
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Each dataset row contains a column (e.g. pdb_file) with the relative path to the corresponding PDB file, for example `
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## Metadata
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Column descriptions of each protein entry in `
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- `id`: entry identifier
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- `dataset`: relaxdb or relaxdb-cpmg
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- `relaxdb/af2_pdbs`: contains all of the af2 models used for input and evaluation in `.pdb` format
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- `relaxdb/split_files`: contains split files for the provided datasets.
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- `data/metadata`: contains `.npy` files describing the proteins for RelaxDB and RelaxDB-CPMG datasets. A`.xlsx` file with metadata of the curated proteins can be found on GitHub.
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- `data/probs`: contains saved frequencies from mBMRB-Train, stored for calculating dummy baselines.
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## Usage
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```
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This dataset includes protein structure files (.pdb) stored separately from the tabular data.
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Each dataset row contains a column (e.g. pdb_file) with the relative path to the corresponding PDB file, for example `relaxdb/af2_pdbs/4267.pdb`
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## Metadata
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Column descriptions of each protein entry in `relaxdb/relaxdb_data.csv`:
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- `id`: entry identifier
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- `dataset`: relaxdb or relaxdb-cpmg
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data/json/RelaxDB_133x_22jan2025.json
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data/json/RelaxDB_CPMG_22jan2025.json
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{"entry_ID":{"0":"AQADK_CPMG","1":"BLAC_CPMG","2":"BLVRB_CPMG","3":"CYPA_CPMG","4":"VHR_CPMG","5":"ARGKIN_CPMG","6":"RNASE_CPMG","7":"CHEY_CPMG","8":"HTPDZ_CPMG","9":"KRAS_CPMG"},"Name":{"0":" MesoAdK","1":"BLAC","2":"BLVRB","3":"CypA","4":"VHR (PTP)","5":"Arginine Kinase","6":"RNase A","7":"CheY","8":"Serine protease HTRA2, mitochondrial","9":null},"uniprot id":{"0":"O66490","1":"P9WKD3","2":"P30043","3":"P62937","4":"P51452","5":"P51541","6":"P61824","7":"P0AE67","8":"O43464","9":null},"EC":{"0":"2.7.4.3","1":"3.5.2.6","2":"1.5.1.30 ","3":null,"4":null,"5":null,"6":null,"7":null,"8":null,"9":null},"classification":{"0":"kinase","1":"hydrolase","2":"oxidoreductase","3":null,"4":null,"5":null,"6":null,"7":null,"8":null,"9":null},"cofactors":{"0":"ATP, AMP","1":null,"2":"NADP+","3":null,"4":null,"5":null,"6":null,"7":null,"8":null,"9":null},"Authors":{"0":"Henzler-Wildman ... Kern (2007) Nature","1":null,"2":"E.Z.E. shared","3":"EZE\/MWC","4":"Pat Loria","5":"Skalicky","6":"Beach ... Loria (2005) JACS","7":"can use as labels in assessment: see Table 2, Fig. 4 https:\/\/www.cell.com\/structure\/fulltext\/S0969-2126(12)00210-9#tbl2","8":null,"9":"Raphael Bruschweiler"},"Data type":{"0":"R2eff \/ vCPMG","1":"R2eff \/ vCPMG","2":"R2eff \/ vCPMG","3":"R2eff \/ vCPMG","4":"R2eff \/ vCPMG","5":"Labels for Rex > 2 Hz, raw data for a few ","6":"R2eff \/ vCPMG for residues with Rex > 3\/s","7":"labels in table","8":"Rex values","9":null},"seq len":{"0":206.0,"1":266.0,"2":206.0,"3":165.0,"4":185.0,"5":357.0,"6":124.0,"7":129.0,"8":109.0,"9":169.0},"Also in 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","1":" ","2":" ","3":" ","4":" ","5":"No R2eff, emailed","6":"Final labels only","7":"Final labels only","8":"No R2eff","9":null},"DOI":{"0":null,"1":null,"2":null,"3":null,"4":"https:\/\/www.proquest.com\/docview\/2395254828?%20Theses&fromopenview=true&pq-origsite=gscholar&sourcetype=Dissertations%20, pg 207 onward","5":"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0969212609003372?via%3Dihub#fig3, FIgure 3","6":"https:\/\/doi.org\/10.1021\/ja0514949","7":null,"8":null,"9":null},"molecular dynamics":{"0":"Doro might have?","1":"couldnt find","2":"couldnt find","3":"couldnt find","4":"couldnt find","5":"https:\/\/www.dsimb.inserm.fr\/ATLAS\/database\/ATLAS\/1m15_A\/1m15_A.html","6":"couldnt find","7":"couldnt find","8":"Might have: https:\/\/pubmed.ncbi.nlm.nih.gov\/29022916\/#:~:text=The%20structure%20of%20HtrA2%20with,within%20a%20rather%20restricted%20volume.","9":null},"same len as seq?":{"0":1.0,"1":1.0,"2":1.0,"3":1.0,"4":1.0,"5":1.0,"6":1.0,"7":1.0,"8":1.0,"9":null},"Data Origin":{"0":null,"1":"Rex labels were assigned > 2 Hz from 850 Hz data (see BLAC_CPMG.xlsx)","2":"Data private correspondence from EZE. Rex labels = where R2_50 - mean(R2_900,R2_1000) >2. Cross-referenced with assignments in 27462 . data from https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0022283618306119?via=ihub#f0020","3":null,"4":"Taken from 800 MHz data (Table 7.10.3 in dissertation). Rex = R2(50) - mean(R2_1400, R2_1600). use if Rex + Rex_err > 5. Matches roughly those id'ed in text as fit to single process","5":"Rex labels were taken from original paper in Fig. 3 as Rex > 2 standard deviations. Rex was calculated by subtracting out transverse relaxation. https:\/\/pubs.acs.org\/doi\/epdf\/10.1021\/bi101664u. Labels for overlap taken from Struct paper by same authors where R1\/R2\/NOE data came from.","6":"Labels were taken from residues with >3 Hz at 20\u02daC in either 500MHz or 600 MHz data (P Loria, private sharing of raw data). Aimed to recreate Fig. 4B in Beach ... Loria (2005) JACS","7":"Figure 2 (missing peaks labels), Table 2 (Rex labels)","8":"Cross-referenced source data, assns in BMRB 51320, Fig 2a","9":null}}
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| 10 |
-
6,2.0,0.043748703
|
| 11 |
-
7,0.0,0.022910936
|
| 12 |
-
7,1.0,0.03558138
|
| 13 |
-
7,2.0,0.028643595
|
| 14 |
-
8,0.0,0.035390593
|
| 15 |
-
8,1.0,0.08688083
|
| 16 |
-
8,2.0,0.06275363
|
| 17 |
-
9,0.0,0.02753822
|
| 18 |
-
9,1.0,0.0502649
|
| 19 |
-
9,2.0,0.038792204
|
| 20 |
-
10,0.0,0.03286542
|
| 21 |
-
10,1.0,0.076846965
|
| 22 |
-
10,2.0,0.05174742
|
| 23 |
-
11,0.0,0.025150746
|
| 24 |
-
11,1.0,0.046595648
|
| 25 |
-
11,2.0,0.043260332
|
| 26 |
-
12,0.0,0.02645209
|
| 27 |
-
12,1.0,0.040210813
|
| 28 |
-
12,2.0,0.032261897
|
| 29 |
-
13,0.0,0.036050156
|
| 30 |
-
13,1.0,0.04642409
|
| 31 |
-
13,2.0,0.03557942
|
| 32 |
-
15,0.0,0.030608602
|
| 33 |
-
15,1.0,0.06754041
|
| 34 |
-
15,2.0,0.04669485
|
| 35 |
-
16,0.0,0.03034459
|
| 36 |
-
16,1.0,0.06071668
|
| 37 |
-
16,2.0,0.04363819
|
| 38 |
-
17,0.0,0.043515913
|
| 39 |
-
17,1.0,0.07908042
|
| 40 |
-
17,2.0,0.057129323
|
| 41 |
-
18,0.0,0.031264715
|
| 42 |
-
18,1.0,0.05328259
|
| 43 |
-
18,2.0,0.044846106
|
| 44 |
-
19,0.0,0.028234795
|
| 45 |
-
19,1.0,0.060126994
|
| 46 |
-
19,2.0,0.042536564
|
| 47 |
-
20,0.0,0.033024333
|
| 48 |
-
20,1.0,0.05688041
|
| 49 |
-
20,2.0,0.048460197
|
| 50 |
-
21,0.0,0.058928117
|
| 51 |
-
21,1.0,0.15406092
|
| 52 |
-
21,2.0,0.09520124
|
| 53 |
-
22,0.0,0.037405025
|
| 54 |
-
22,1.0,0.06464873
|
| 55 |
-
22,2.0,0.04936917
|
| 56 |
-
23,0.0,0.044769194
|
| 57 |
-
23,1.0,0.06999307
|
| 58 |
-
23,2.0,0.053119518
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
data/probs/probs_aa_dssp.npy
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0e458eb5c0c64fb5daea9641778072a238ffc22022a6d75f94a795fb6201de85
|
| 3 |
+
size 1473
|
data/probs/probs_dssp.csv
DELETED
|
@@ -1,4 +0,0 @@
|
|
| 1 |
-
dssp,target
|
| 2 |
-
0.0,0.02963248
|
| 3 |
-
1.0,0.05952486
|
| 4 |
-
2.0,0.04168522
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
data/probs/probs_dssp.npy
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:611eae523e28eb9307c970ef6eb7276e04a1a3d7e5f068fc987e33a0a368e868
|
| 3 |
+
size 370
|