DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
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Updated
Nov 5, 2024 - Python
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steric-parameters
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Python tools for automating routine tasks encountered when running quantum chemistry computations.
python
dft
density-functional-theory
gaussian
computational-chemistry
compchem
quantum-chemistry
thermochemistry
vibrational-entropies
psi4
quasi-harmonic-approximation
catalysis
orca-quantum-chemistry
steric-parameters
sterimol-parameters
rrho
dft-calculations
quantum-chemistry-automation
ir-spectra
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Updated
Nov 22, 2024 - Python
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
pymol-plugin
pymol
organic-chemistry
conformational-analysis
qsar
sterimol
sterics
steric-parameters
sterimol-parameters
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Updated
Jun 21, 2022 - Python
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
gui
density-functional-theory
molecular-graphics
quantum-chemistry
graphical-user-interface
catalysis
sterimol
steric-parameters
ucsf-chimerax
quantum-chemistry-automation
ir-spectra
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Updated
Nov 21, 2024 - Python
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