compchem
There are 0 repository under compchem topic.
- avogadrolibs
OpenChemistry / avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++ 402 Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++ 168- Language:C++ 159
- GoodVibes
patonlab / GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Language:Python 124 MolecularAI / Qptuna
QPTUNA: QSAR model building with the optuna framework
Language:Jupyter Notebook 36QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language:Python 34- usearch-molecules
ashvardanian / usearch-molecules
Searching for structural similarities across billions of molecules in milliseconds
Language:Python 33 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.
Language:Python 17- DashMDLanguage:Python 15
Python input file generators for Avogadro 2
Language:Python 10- Fragment-hit-follow-up-chemistry
matteoferla / Fragment-hit-follow-up-chemistry
A collection of notebooks and scripts for the prediction of follow-up compounds in
Language:Jupyter Notebook 9 Avogadro / two.avogadro.cc
Documentation and development website for Avogadro2
Language:Python 6A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
Language:Python 4geem-lab / overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
- PTEROSORLanguage:HTML 2
clavigne / casscf-tete
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
Language:Rust 1ComputationalUniverse / CompChemNewsBot
A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
Language:Python 1- Language:Python 1
- plugin-cookbook
nanome-ai / plugin-cookbook
Chef Mike's Nanome Plugin Cookbook
Language:Jupyter Notebook 1 aritraroy24 / CompChem_Automations
Gaussian software job automation. But can be modified for other computational softwares also.
Language:Shell 0AxelRolov / alexeyorlov.github.io
Dr. Alexey Orlov's personal website.
Language:JavaScript 0lauragranmar / 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"
Language:Python 0wc3m / wc3m.github.io
A computational chemistry course for pre-college and pre-calculus students, with code.
Language:HTML 0AAROC / addis-hackfest
The Sci-GaIA E-Research Hackfest in Addis Ababa
Language:CSS- Language:Python
matta-research-group / QCflow
Workflow tools for high-throughput QC calculations
Language:Python- extract_coordinates_gs
rossanot / extract_coordinates_gs
A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
Language:Python
