liutairan / eMolFragLinks
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
☆49Updated 4 years ago
Alternatives and similar repositories for eMolFrag
Users that are interested in eMolFrag are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆81Updated last year
- ☆55Updated last year
- ☆56Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 4 months ago
- ☆76Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- ☆46Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 2 months ago
- AI-powered Virtual Screening☆84Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- ☆40Updated 2 years ago
- The official repository of Uni-pKa☆65Updated 4 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 4 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆38Updated 4 years ago
- Thompson Sampling☆71Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆106Updated 2 months ago