Calculate Böttcher score on small molecules as described in Demoret et al. (ChemRxiv 2020) according to the definition from Böttcher, J.Chem.Inf.Mod. 2016
usage: bottchscore3.py [-h] -i filename.ext [-m] [-p] [-c] [-v]
Tool to calculate Böttcher score on small molecules.
optional arguments:
-h, --help show this help message and exit
-i filename.ext input structure; support all input formats supported by OB,
including multi-structure formats
-m disable mesomeric effect estimate
-p generate PNG image of the structure
-c add a progressive counter to the list of results shown
-v verbose mode; print the full table of the terms used to
estimate the score, as described in the paper
Require OpenBabel v.3.0 or newer.
All reading formats supported by OpenBabel are supported. Although, there might be errors with molecule labels when using the ChemDraw format (just delete molecule labels).
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