compchem 开源项目推荐（46 个）

OpenChemistry /avogadrolibs

Avogadro 库提供 3D 渲染、可视化、分析和数据处理功能，适用于计算化学、分子建模、生物信息学、材料科学及相关领域。

aligfellow /xyzrender

出版质量的分子图形。

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

mqcomplab /bblean

BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

unum-science /USearchMolecules

Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery

Tonner-Zech-Group /chem-diagrams

Python package for the creation of publication-quality reaction energy diagrams with Matplotlib.

DrugBud-Suite /CADD_Vault

该项目在 GitHub 上没有填写描述

DrugBud-Suite /DockM8

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

QChASM /AaronTools.py

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

aligfellow /graphRC

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

aligfellow /xyzgraph

Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.

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.

Avogadro /two.avogadro.cc

Documentation and development website for Avogadro2

OpenChemistry /avogenerators

Python input file generators for Avogadro 2

cbouy /DashMD

Real time monitoring and visualization of Amber MD simulations

aligfellow /plotprofile

python package to plot reaction profiles

matteoferla /Fragment-hit-follow-up-chemistry

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

dralgroup /aitomia

Aitomia: AI agent for computational chemistry