iribirii / smiles2svg
☆25Updated last year
Alternatives and similar repositories for smiles2svg:
Users that are interested in smiles2svg are comparing it to the libraries listed below
- ☆29Updated last year
- A fragment-based molecular assembly toolkit☆26Updated last month
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- ☆26Updated last year
- ☆42Updated 2 years ago
- Sire Molecular Simulations Framework☆46Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆71Updated 2 months ago
- ☆33Updated 4 months ago
- Package for consistent reporting of relative free energy results☆37Updated last week
- Molecular Library Toolbox☆56Updated 2 months ago
- ☆35Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆62Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 8 months ago
- A Python toolbox to work with molecular similarity☆36Updated 5 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated last month
- Cloud-based Drug Binding Structure Prediction☆34Updated 4 months ago
- ☆64Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆29Updated this week
- A comprehensive toolkit for predicting free energies☆50Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆25Updated last week
- The official repository of Uni-pKa☆42Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 5 months ago