jules-leguy / EvoMolLinks
Evolutionary algorithm for the optimization of molecular properties.
☆57Updated 2 months ago
Alternatives and similar repositories for EvoMol
Users that are interested in EvoMol are comparing it to the libraries listed below
Sorting:
- ☆45Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆26Updated last year
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Graph-based generative model☆25Updated 6 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- Mordred port in cpp☆50Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆25Updated 2 years ago
- ☆37Updated 4 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago
- This repo contains the codes to run solvation free energy prediction.☆10Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- A simple molecule fragmentation method.☆36Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆56Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- ☆21Updated 4 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆40Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Molecular Structure Generation☆30Updated 11 months ago
- ☆26Updated 5 years ago