rapodaca / purrLinks
Primitives for reading and writing the SMILES language in Rust.
☆23Updated 2 years ago
Alternatives and similar repositories for purr
Users that are interested in purr are comparing it to the libraries listed below
Sorting:
- Reference implementation for the Balsa molecular line notation.☆16Updated last year
- A cheminformatics toolkit for Rust.☆71Updated 4 years ago
- RDKit Made Idiomatic for Rust☆23Updated 6 months ago
- Rust data structures and client for the PubChem REST API☆12Updated 2 years ago
- Repository for molar crate and its dependencies☆32Updated this week
- Rust crate for linking against the RDKit C++ API☆21Updated last year
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆8Updated 6 years ago
- Documenting a subset of the SMILES language.☆13Updated 3 years ago
- Rust bindings to chemfiles☆14Updated last year
- Rust wrapper for the RDKit using CFFI☆16Updated last week
- A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.☆60Updated 4 months ago
- nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accel…☆17Updated this week
- A Rust implementation of the LightDock macromolecular docking software☆29Updated last year
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Updated 10 months ago
- mmCIF Core Access Library☆45Updated this week
- Python-based library for working with computational chemistry files☆19Updated 3 months ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆10Updated last year
- Force Distribution Analysis (FDA) for GROMACS☆34Updated last year
- Template-directed automatic generation of transition state structures.☆11Updated 8 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆24Updated 6 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- Benchmarking common tasks on proteins in various languages and packages☆42Updated 4 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆15Updated 11 months ago
- The LoCoHD metric for protein-protein structure comparison☆14Updated 3 weeks ago
- Materials for the oxford computational biochemistry course including python☆48Updated 2 years ago
- A hydrogen atom orbital wave function renderer based on random sampling☆30Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- Modular cloning simulation with the MoClo framework in Python☆12Updated 3 years ago
- Exemplar project in areas of Data Science for de novo Compuational Drug discovery☆10Updated 2 years ago