yesint / molarLinks
Repository for molar crate and its dependencies
☆45Updated this week
Alternatives and similar repositories for molar
Users that are interested in molar are comparing it to the libraries listed below
Sorting:
- A Rust implementation of the LightDock macromolecular docking software☆29Updated last year
- RDKit Made Idiomatic for Rust☆24Updated last year
- Rust crate for linking against the RDKit C++ API☆21Updated 2 years ago
- A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm.☆18Updated last week
- A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"☆38Updated 2 years ago
- Force Distribution Analysis (FDA) for GROMACS☆35Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆75Updated 3 months ago
- Machine learning workflows for the OpenADMET project☆40Updated last week
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Updated last year
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Updated last year
- A cheminformatics toolkit for Rust.☆77Updated 4 years ago
- ☆81Updated 3 weeks ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆103Updated last week
- A comprehensive toolkit for predicting free energies☆58Updated last year
- pKa estimates for proteins using an ensemble approach☆29Updated 7 months ago
- Calculation of interatomic interactions in molecular structures☆119Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Script to facilitate the making of horizontal scripts☆18Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Sire Molecular Simulations Framework☆63Updated this week
- ☆26Updated 2 years ago
- Materials for the oxford computational biochemistry course including python☆50Updated 3 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated 2 months ago
- ☆67Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 4 months ago
- A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.☆67Updated 5 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- A Python toolbox to work with molecular similarity☆44Updated 5 months ago
- ☆101Updated 11 months ago