VlachosGroup / AIMSimLinks
A Python toolbox to work with molecular similarity
☆40Updated 9 months ago
Alternatives and similar repositories for AIMSim
Users that are interested in AIMSim are comparing it to the libraries listed below
Sorting:
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆29Updated last year
- ☆34Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- The official repository of Uni-pKa☆60Updated 2 months ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last week
- ☆45Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆43Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆27Updated last year
- Molecular Library Toolbox☆58Updated this week
- ☆37Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last week
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- 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…☆53Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Deep learning for compound price prediction☆19Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year