whitead / molcloudLinks
Make a bunch of molecules
☆96Updated 9 months ago
Alternatives and similar repositories for molcloud
Users that are interested in molcloud are comparing it to the libraries listed below
Sorting:
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Molecular bloom filter tool☆123Updated last month
- A Python library for structural cheminformatics☆102Updated 4 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 2 weeks ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- ☆91Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- An interoperable Python framework for biomolecular simulation.☆121Updated last week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆143Updated 7 months ago
- Python for chemoinformatics☆114Updated 4 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆108Updated 2 months ago
- ☆63Updated 4 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- An application for configuring and running simulations with OpenMM☆73Updated last month
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆106Updated last year
- psi4+RDKit☆102Updated 4 months ago
- ☆127Updated 9 years ago
- ☆71Updated this week
- ai_in_chemistry_workshop☆77Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Sire Molecular Simulations Framework☆59Updated this week
- A Python toolbox to work with molecular similarity☆42Updated last week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- Python-based Informatics Kit for Analysing Chemical Units☆72Updated last year
- ☆55Updated 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 3 weeks ago
- ☆71Updated 3 months ago