CLG68

The google drive links point to the same file

1

Hi, The 2 google links point to the same file. Best,

How do you use this tool with my own files?

1

Hi, It is really not clear to me how this tool can be used to evaluate my own data. For ex, If I want to screen ligands (in mol2 or...

support for "sm_89" ada lovelace

1

Hi, Not really an issue but a suggestion... I had to add Ada Lovelace support to your installer to use it on my PC. It could be useful to add...

screening mode

1

Hi, The screening script uses a CSV file containing in each row the sequence of the protein. However, it is not very efficient when you want to screen let say...

Hi, In your paper: "Synergistic application of molecular docking and machine learning for improved binding pose": https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10936200/ you used a combination of Unimol docking and Unidock: PR Docking There is...

Hi, it is not a big problem as it is easy to correct using a simple script... the generated poses in sdf are missing an end of file; the last...

Unrecognized atom type

9

Hi, With some molecules I get (Unimol Docking V2): /media/christian/VS1/VS/Results_Unimol/MC4R_protein/Poses/Sublibrary_05/CHEMBL-3740791-1.sdf-Cc1ccnc(N(CCC(=O)[O-])C(=O)c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2F)n3C)c1-RMSD:173.775 [02:07:56] UFFTYPER: Unrecognized atom type: S_6+6 (0) /media/christian/VS1/VS/Results_Unimol/MC4R_protein/Poses/Sublibrary_05/Enamine-Z3019139935-2.sdf-Cc1cc(N2CCC(O)(C[NH+]3CCOCC3)CC2)nc(N(C)c2ccccc2)[nH+]1-RMSD:171.117 3%|█▎ | 63/1959 [01:50