GitHub topics: compchem

Repositories

jrihon/puckers

Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.

Language: Rust - Size: 6.03 MB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 0 - Forks: 0

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++ - Size: 69.4 MB - Last synced at: about 20 hours ago - Pushed at: about 21 hours ago - Stars: 522 - Forks: 190

QChASM/AaronTools.py

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

Language: Python - Size: 7.94 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 48 - Forks: 8

LCPQ/PTEROSOR

ERC PTEROSOR website

Language: HTML - Size: 36.7 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 2 - Forks: 0

ashvardanian/usearch-molecules

Searching for structural similarities across billions of molecules in milliseconds

Language: Python - Size: 3.45 MB - Last synced at: 1 day ago - Pushed at: about 1 year ago - Stars: 77 - Forks: 7

OpenChemistry/avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Language: C++ - Size: 8.83 MB - Last synced at: about 20 hours ago - Pushed at: about 21 hours ago - Stars: 208 - Forks: 72

Avogadro/two.avogadro.cc

Documentation and development website for Avogadro2

Language: Python - Size: 206 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 13 - Forks: 30

OpenChemistry/avogenerators

Python input file generators for Avogadro 2

Language: Python - Size: 96.7 KB - Last synced at: 17 days ago - Pushed at: 3 months ago - Stars: 13 - Forks: 18

DrugBud-Suite/CADD_Vault

Language: HTML - Size: 17.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 43 - Forks: 5

MolecularAI/QSARtuna

QSARtuna: QSAR model building with the optuna framework

Language: Jupyter Notebook - Size: 106 MB - Last synced at: 28 days ago - Pushed at: 6 months ago - Stars: 115 - Forks: 17

chemfiles/chemfiles

Library for reading and writing chemistry files

Language: C++ - Size: 100 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 171 - Forks: 51

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 - Size: 6.72 MB - Last synced at: 26 days ago - Pushed at: 3 months ago - Stars: 19 - Forks: 0

DrugBud-Suite/DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

Language: Jupyter Notebook - Size: 246 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 36 - Forks: 5

matta-research-group/QCflow

Workflow tools for high-throughput QC calculations

Language: Python - Size: 12.7 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 0 - Forks: 0

Manas02/analogue-split

pip install analoguesplit

Language: Jupyter Notebook - Size: 12.2 MB - Last synced at: 14 days ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0

matteoferla/Fragment-hit-follow-up-chemistry

A collection of notebooks and scripts for the prediction of follow-up compounds in

Language: Jupyter Notebook - Size: 3.45 MB - Last synced at: 5 months ago - Pushed at: 6 months ago - Stars: 10 - Forks: 1

patonlab/GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Language: Python - Size: 35.9 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 124 - Forks: 49

aritraroy24/CompChem_Automations

Gaussian software job automation. But can be modified for other computational softwares also.

Language: Shell - Size: 24.4 KB - Last synced at: 11 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1

rossanot/extract_coordinates_gs

A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.

Language: Python - Size: 21.5 KB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

carlos-ccm/GFN1-xTB__TCCM_Project

TCCM's xTB code

Language: Python - Size: 85.9 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

ComputationalUniverse/CompChemNewsBot 📦

A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)

Language: Python - Size: 175 KB - Last synced at: 11 months ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 1

geem-lab/overreact-data

Data used for testing overreact. Includes data related to a manuscript in preparation.

Size: 767 MB - Last synced at: 12 months ago - Pushed at: about 2 years ago - Stars: 2 - Forks: 2

cbouy/DashMD

Real time monitoring and visualization of Amber MD simulations

Language: Python - Size: 1.37 MB - Last synced at: 12 days ago - Pushed at: about 5 years ago - Stars: 15 - Forks: 5

nanome-ai/plugin-cookbook

Chef Mike's Nanome Plugin Cookbook

Language: Jupyter Notebook - Size: 754 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1

AxelRolov/alexeyorlov.github.io Fork of arasgungore/academicpages.github.io

Dr. Alexey Orlov's personal website.

Language: JavaScript - Size: 49.1 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0

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"

Language: Python - Size: 131 MB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0