VlachosGroup / AIMSim
A Python toolbox to work with molecular similarity
☆36Updated 5 months ago
Alternatives and similar repositories for AIMSim:
Users that are interested in AIMSim are comparing it to the libraries listed below
- The official repository of Uni-pKa☆42Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- ☆29Updated last year
- ☆42Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆50Updated last week
- ☆33Updated 10 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆44Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 10 months ago
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 2 months ago
- ☆72Updated 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
- Deep learning for compound price prediction☆19Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- Molecular Library Toolbox☆56Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆36Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 9 months ago
- ☆41Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆28Updated 4 years ago
- Practical Cheminformatics Blog Posts☆55Updated 2 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated 10 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆44Updated 2 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆70Updated 4 months ago