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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Fix ligands.{csv,sdf,pdf} for Sprint 5 #101

Open jchodera opened 3 years ago

jchodera commented 3 years ago

The ligands.{csv,sdf,pdf} files are being incorrectly generated: image 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.