whitead / molcloudLinks
Make a bunch of molecules
☆96Updated 10 months ago
Alternatives and similar repositories for molcloud
Users that are interested in molcloud are comparing it to the libraries listed below
Sorting:
- A Python library for structural cheminformatics☆102Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Molecular bloom filter tool☆125Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 2 weeks ago
- ☆91Updated 3 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- An interoperable Python framework for biomolecular simulation.☆126Updated last week
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- Python-based Informatics Kit for Analysing Chemical Units☆72Updated last year
- Practical Cheminformatics Blog Posts☆66Updated 2 weeks ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆109Updated 3 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆144Updated 7 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- ☆64Updated 5 months ago
- Calculation of interatomic interactions in molecular structures☆108Updated last year
- Python for chemoinformatics☆114Updated 4 years ago
- An application for configuring and running simulations with OpenMM☆74Updated 2 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- ☆65Updated 2 months ago
- Community-Maintained Version of mordred☆85Updated this week
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆65Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- ☆45Updated 5 months ago
- A Fast Chemical Graph Generator☆86Updated 2 years ago
- Modeling with limited data☆59Updated 3 months ago
- psi4+RDKit☆102Updated 4 months ago
- Sire Molecular Simulations Framework☆59Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆148Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last week