steric-parameters

There are 0 repository under steric-parameters topic.

patonlab / DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
cclib dft molecular-features steric-parameters sterimol-parameters
Language:Python 44
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 36
bobbypaton / wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
sterimol sterics qsar pymol conformational-analysis organic-chemistry steric-parameters pymol-plugin sterimol-parameters
Language:Python 24
SEQCROW
QChASM / SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
quantum-chemistry-automation molecular-graphics density-functional-theory quantum-chemistry catalysis ucsf-chimerax graphical-user-interface gui ir-spectra steric-parameters sterimol
Language:Python 17