rapodaca / purr

Related projects: ⓘ

• metamolecular / balsa
  Reference implementation for the Balsa molecular line notation.
  ☆14Updated 5 months ago
• rapodaca / chemcore
  A cheminformatics toolkit for Rust.
  ☆66Updated 3 years ago
• rdkit-rs / rdkit
  RDKit Made Idiomatic for Rust
  ☆17Updated 2 weeks ago
• rdkit-rs / rdkit-sys
  Rust crate for linking against the RDKit C++ API
  ☆21Updated 10 months ago
• chrissly31415 / rdkitcffi
  Rust wrapper for the RDKit using CFFI
  ☆12Updated last month
• rapodaca / dialect
  Documenting a subset of the SMILES language.
  ☆13Updated 2 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆12Updated last month
• chemfiles / chemfiles.rs
  Rust bindings to chemfiles
  ☆13Updated 7 months ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆9Updated 7 years ago
• fazekaszs / loco_hd
  The LoCoHD metric for protein-protein structure comparison
  ☆9Updated 4 months ago
• lightdock / lightdock-rust
  A Rust implementation of the LightDock macromolecular docking software
  ☆26Updated 5 months ago
• aspuru-guzik-group / funsies
  funsies is a lightweight workflow engine 🔧
  ☆40Updated 2 years ago
• cdd / mixtures
  ☆13Updated last year
• NFDI4Chem / nmrxiv
  nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accel…
  ☆14Updated last week
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• douweschulte / pdbtbx
  A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
  ☆48Updated 3 months ago
• jgreener64 / pdb-benchmarks
  Benchmarking common tasks on proteins in various languages and packages
  ☆41Updated 3 years ago
• rvianello / chemicalite
  An SQLite extension for chemoinformatics applications.
  ☆55Updated 4 months ago
• nglviewer / mdsrv
  MD trajectory server
  ☆36Updated last year
• seatonullberg / velvet
  [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility
  ☆10Updated last year
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆21Updated 3 weeks ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆34Updated 2 years ago
• sarisabban / Pose
  A bare metal Python library for building and manipulating protein molecular structures
  ☆15Updated last month
• MolQL / molql
  Molecular Query Language
  ☆29Updated 2 months ago
• ilyak / vimol
  A powerful molecular viewer and editor with vi-like controls
  ☆21Updated 6 years ago
• TUCAN-nest / TUCAN
  A molecular identifier and descriptor for all domains of chemistry.
  ☆22Updated this week
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆12Updated 6 years ago
• Becksteinlab / propkatraj
  pKa estimates for proteins using an ensemble approach
  ☆25Updated last month
• rmera / gochem
  A library for Computational Chemistry in the Go programming language
  ☆36Updated 3 weeks ago
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 6 years ago