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
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- ☆29Updated last year
- ☆43Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- ☆33Updated 6 months ago
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 7 months ago
- ☆64Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆51Updated 2 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…☆52Updated 10 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 8 months ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Synthesis generative model☆39Updated last year
- ☆26Updated 9 months ago
- Mordred port in cpp☆42Updated 3 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 10 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- ☆26Updated this week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated 2 weeks ago
- ☆21Updated 5 months ago
- ☆27Updated 9 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated this week
- ☆26Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated this week