Michel Sanner

Thanks for your reply Maciej I did not prepare the PDBQT files but used from a paper published by Rentzsch et al 10.1093/bib/bbv008 but i do not understand why it...

yes you are right, the AutoDockVina.py will run the same binary as used on the command line and give me the same values, although it does not report the ligand...

Hi Peter Thanks for the rapid reply. Aafter adding the CONECT records for PTR it get >>> system = forcefield.createSystem(fixer1.topology, implicitSolvent=GBn2, ... soluteDielectric=1.0, solventDielectric=80.0) Traceback (most recent call last): File...

Well, as you know that In kinases the phosphorylation of tyrosine residues dictates activation and deactivation of which entails domain rearrangements. If I mutate the PTR to TYR I'd be...

I’d Like to generate C or C++ coded for Random Forest Regressors thanks From: ys31jp ***@***.***> Date: Tuesday, May 17, 2022 at 5:07 AM To: nok/sklearn-porter ***@***.***> Cc: Michel Sanner...