VlachosGroup / AIMSimLinks
A Python toolbox to work with molecular similarity
☆44Updated 5 months ago
Alternatives and similar repositories for AIMSim
Users that are interested in AIMSim are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- ☆31Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Fast Molecular Property Prediction with mordredcommunity☆57Updated last month
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Synthetic Bayesian Classification☆49Updated 5 years ago
- ☆44Updated 3 years ago
- Molecular Library Toolbox☆63Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Updated last year
- ☆35Updated last year
- ☆38Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 4 months ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- ☆29Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- ☆40Updated 2 years ago