Ecosyste.ms: Repos
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GitHub topics: sterimol-parameters
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 7.69 MB - Last synced: 9 days ago - Pushed: 9 days ago - Stars: 36 - Forks: 7
patonlab/DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Language: Python - Size: 331 MB - Last synced: 25 days ago - Pushed: 11 months ago - Stars: 44 - Forks: 9
bobbypaton/Sterimol 📦
Calculate Sterimol Parameters from Sructure Input/Output Files
Language: Python - Size: 2.54 MB - Last synced: 15 days ago - Pushed: over 3 years ago - Stars: 19 - Forks: 7
bobbypaton/wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Language: Python - Size: 989 KB - Last synced: 7 months ago - Pushed: almost 2 years ago - Stars: 24 - Forks: 10