CLG68 issues

Results 12 issues of


                                            CLG68

The google drive links point to the same file

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

How do you use this tool with my own files?

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

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

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...

protocol or parameters for PR docking using Unimol/Unidock

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...

poses in sdf missing end of file and protonation

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

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

CLG68