Duplicate from raphavlas/qm9

Co-authored-by: raphael vlasman <raphavlas@users.noreply.huggingface.co>

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README.md

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+---
+dataset_info:
+  features:
+  - name: index
+    dtype: int64
+  - name: A
+    dtype: float64
+  - name: B
+    dtype: float64
+  - name: C
+    dtype: float64
+  - name: mu
+    dtype: float64
+  - name: alpha
+    dtype: float64
+  - name: homo
+    dtype: float64
+  - name: lumo
+    dtype: float64
+  - name: gap
+    dtype: float64
+  - name: r2
+    dtype: float64
+  - name: zpve
+    dtype: float64
+  - name: U0
+    dtype: float64
+  - name: U
+    dtype: float64
+  - name: H
+    dtype: float64
+  - name: G
+    dtype: float64
+  - name: Cv
+    dtype: float64
+  - name: smiles
+    dtype: string
+  - name: canonsmiles
+    dtype: string
+  - name: isSmilesEqual
+    dtype: bool
+  - name: generic_scaffold
+    dtype: string
+  - name: scaffold
+    dtype: string
+  - name: rdkit_WT
+    dtype: float64
+  - name: rdkit_MR
+    dtype: float64
+  - name: rdkit_LogP
+    dtype: float64
+  - name: rdkit_HA
+    dtype: float64
+  - name: rdkit_HD
+    dtype: float64
+  splits:
+  - name: train
+    num_bytes: 30658617
+    num_examples: 128885
+  - name: test
+    num_bytes: 1189537
+    num_examples: 5000
+  download_size: 24625357
+  dataset_size: 31848154
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: data/train-*
+  - split: test
+    path: data/test-*
+task_categories:
+- text2text-generation
+- feature-extraction
+tags:
+- chemistry
+size_categories:
+- 100K<n<1M
+---
+
+# QM9
+
+## Info
+
+dataset com 130k moleculas de até 9 atomos com 15 propríedades calculadas por DFT e 5 por heuristica com rdkit
+usado para testes de geração condicional baseada nas propriedades ou predição destas.
+
+Foi retirado as informações de posição atomica (grafos) e mantido apenas smiles como informação estrutural
+
+## Colunas
+ - **index**: indice numerico unico para cada entrada
+ - **A**: constante rotacional
+ - **B**: constante rotacional
+ - **C**: constante rotacional
+ - **mu**: momento de dipolo (μ)
+ - **alpha**: polarizabilidade isotropica
+ - **homo**: energia do HOMO
+ - **lumo**: energia do LUMO
+ - **gap**: homo - lumo
+ - **r2**: Electronic spatial extent
+ - **zpve**: energia vibracional de ponto zero
+ - **U0**: energia interna a 0K
+ - **U**: energia interna a 298.15K
+ - **H**: entalpia a 298.15K
+ - **G**: energia Livre a 298.15K
+ - **Cv**: capacidade calorífica a 298.15K
+ - **smiles**: smiles presente no dataset original
+ - **canonsmiles**: smiles canonizado no rdkit
+ - **isSmilesEqual**: se smiles riginal é canonico
+ - **scaffold**: scaffold baseado nas regras de Murck
+ - **generic_scaffold**: scaffold mantendo apenas lig simples e padronizando todos atomos para carbono
+ - **rdkit_WT**: massa molar (obtida com rdkit)
+ - **rdkit_MR**: refratividade molar (obtida com rdkit)
+ - **rdkit_LogP**: logP (obtida com rdkit)
+ - **rdkit_HA**: numero de aceptores de Hidrogenio (obtida com rdkit)
+ - **rdkit_HD**: numero de doadores de Hidrogenio (obtida com rdkit)

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