compchem
There are 31 repositories under compchem topic.
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
OpenChemistry/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
chemfiles/chemfiles
Library for reading and writing chemistry files
patonlab/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
MolecularAI/QSARtuna
QSARtuna: QSAR model building with the optuna framework
ashvardanian/usearch-molecules
Searching for structural similarities across billions of molecules in milliseconds
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
DrugBud-Suite/DockM8
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
maserasgroup-repo/pyssian
Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.
OpenChemistry/avogenerators
Python input file generators for Avogadro 2
cbouy/DashMD
Real time monitoring and visualization of Amber MD simulations
Avogadro/two.avogadro.cc
Documentation and development website for Avogadro2
matteoferla/Fragment-hit-follow-up-chemistry
A collection of notebooks and scripts for the prediction of follow-up compounds in
maserasgroup-repo/pyssian-utils
A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
geem-lab/overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
aritraroy24/CompChem_Automations
Gaussian software job automation. But can be modified for other computational softwares also.
LCPQ/PTEROSOR
ERC PTEROSOR website
clavigne/casscf-tete
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
ComputationalUniverse/CompChemNewsBot
A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
luchini18/GoodVibes
Calculate corrections to thermochemical data from Gaussian output files
Manas02/analogue-split
pip install analoguesplit
nanome-ai/plugin-cookbook
Chef Mike's Nanome Plugin Cookbook
AxelRolov/alexeyorlov.github.io
Dr. Alexey Orlov's personal website.
carlos-ccm/GFN1-xTB__TCCM_Project
TCCM's xTB code
lauragranmar/SolvationEnergies-NSAlloys-vdW
Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
matta-research-group/QCflow
Workflow tools for high-throughput QC calculations
rossanot/extract_coordinates_gs
A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
wc3m/wc3m.github.io
A computational chemistry course for pre-college and pre-calculus students, with code.
AAROC/addis-hackfest
The Sci-GaIA E-Research Hackfest in Addis Ababa
jrihon/puckers
Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.