AlexandriaChemistry/ACT

Python binder for ACT

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#59 opened on Dec 10, 2021

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enhancementhelp wanted

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Description

It would be great if we could import ACT in python.

for example:

import act

mymol = act.MyMol() mymol.set_filename(filename=benzen.sdf) mymol.acm() ;generates ACM charges mymol.mol2() ;generates .mol2 file containing coordinates and charges. mymol.openmm() ;generates force field parameter file for openMM.

More people will use ACT if they can import in python. This way it will be also easier for us to interface with OpenMM in one python script.

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