VlachosGroup / AIMSimLinks
A Python toolbox to work with molecular similarity
☆42Updated last year
Alternatives and similar repositories for AIMSim
Users that are interested in AIMSim are comparing it to the libraries listed below
Sorting:
- ☆30Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Fast Molecular Property Prediction with mordredcommunity☆49Updated this week
- ☆37Updated 2 years ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆42Updated 7 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 months ago
- ☆24Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated this week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- ☆40Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆28Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Molecular Library Toolbox☆59Updated 3 weeks ago
- Deep learning for compound price prediction☆19Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated this week