opened
jchodera
username_0
The `ligands.{csv,sdf,pdf}` files are being incorrectly generated:
![image](https://user-images.githubusercontent.com/3656088/98614098-97b6f000-22ac-11eb-9f00-a55992ee372f.png)
They contain erroneous information about transformations. For example, `ligands.csv`:
```
SMILES,TITLE,CID,SMILES,RUN,DDG (kcal/mol),dDDG (kcal/mol)
,MAT-POS-8a69d52e-7_1,MAT-POS-8a69d52e-7_1,C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl,RUN80,0.03,0.03
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)C#N,MAT-POS-8a69d52e-7_1,MAT-POS-8a69d52e-7_1,C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl,RUN87,0.06,0.06
c1cc2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)c(c1)Cl,MAT-POS-8a69d52e-7_1,MAT-POS-8a69d52e-7_1,C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl,RUN97,0.07,0.07
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F,MAT-POS-8a69d52e-7_1,MAT-POS-8a69d52e-7_1,C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl,RUN39,0.08,0.08
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl,MAT-POS-8a69d52e-7_1,MAT-POS-8a69d52e-7_1,C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl,RUN76,0.08,0.08
c1ccc2c(c1)c(cnc
```
We should fix this so that the chemists can download the best-scoring molecules for inspection and synthesis.
Fix ligands.{csv,sdf,pdf} for Sprint 5
issue