yesint / molar
Repository for molar crate and its dependencies
☆23Updated this week
Alternatives and similar repositories for molar:
Users that are interested in molar are comparing it to the libraries listed below
- A Rust implementation of the LightDock macromolecular docking software☆27Updated 10 months ago
- A bridge between Biotite and OpenMM☆14Updated 9 months ago
- A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"☆36Updated last year
- mmCIF Core Access Library☆42Updated last week
- Calculation of interatomic interactions in molecular structures☆83Updated 5 months ago
- ☆31Updated this week
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- ☆33Updated last month
- PyMOL-wasm port's binary and html/javascript code☆20Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆106Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆34Updated 3 weeks ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆51Updated last month
- ☆42Updated 2 months ago
- ☆28Updated last year
- pKa estimates for proteins using an ensemble approach☆27Updated 4 months ago
- Functions to scrape GPCR data from the web.☆16Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated last week
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated 2 weeks ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆17Updated 5 months ago
- FreeSASA Python Module☆50Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆51Updated last month
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆29Updated 10 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆49Updated 4 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆30Updated 2 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆28Updated 9 months ago
- A fast and simple Molecular Dynamics tutorial using GROMACS and PACKMOL.☆34Updated last year