![]() You could perhaps use it as a standalone, where you generate your inputs, pass it into Open3DQSAR, and then pick up the output files afterwards. You couldn't use it directly from python unless you want to plug it in with CFFI or something similar. The only open thing I've found is Open3DQSAR which is written in C. The other (semi famous) software was SYBYL, which is no longer available. I actually don't know of any other software (besides Schrodinger's) that makes a good implementation of CoMFA/CoMSIA available, and they obviously have a restricted set of fields. If you want to use or generate you're own MIFs, you may need to code up something yourself. A comparison of methods for pharmacophore generation with the catalyst software and their use for 3D - QSAR : application to a set. not negative charge)? Because if you just want to predict on something that isn't activity/potency but more like LogD, Schrodinger's tool should be fine (although I can think of much simpler yet effective methods for doing that). Just to clarify, what you want to do is use your own 3D molecular interaction field (MIF) that's not of a kind available in Schrodinger's tool (e.g.
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