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Topic: "steric-parameters"

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 at: about 22 hours ago - Pushed at: 6 months ago - Stars: 54 - Forks: 9

QChASM/AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Language: Python - Size: 8.16 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 48 - Forks: 8

patonlab/wSterimol

Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

Language: Python - Size: 989 KB - Last synced at: about 7 hours ago - Pushed at: almost 3 years ago - Stars: 29 - Forks: 10

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.

Language: Python - Size: 273 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 28 - Forks: 6

Related Topics
sterimol-parameters 3 sterimol 2 quantum-chemistry-automation 2 quantum-chemistry 2 ir-spectra 2 dft 2 density-functional-theory 2 catalysis 2 ucsf-chimerax 1 molecular-graphics 1 gui 1 graphical-user-interface 1 molecular-features 1 cclib 1 sterics 1 qsar 1 pymol-plugin 1 pymol 1 organic-chemistry 1 conformational-analysis 1 vibrational-entropies 1 thermochemistry 1 compchem 1 rrho 1 quasi-harmonic-approximation 1 computational-chemistry 1 python 1 psi4 1 orca-quantum-chemistry 1 gaussian 1 dft-calculations 1