MolecularAI / Lib-INVENT
☆56Updated 2 years ago
Alternatives and similar repositories for Lib-INVENT:
Users that are interested in Lib-INVENT are comparing it to the libraries listed below
- Thompson Sampling☆66Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated last month
- ☆73Updated last year
- ☆55Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆76Updated 7 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated last month
- ☆18Updated 2 months ago
- ☆46Updated 3 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- pythonic interface to virtual screening software☆86Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆35Updated last week
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 2 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆57Updated 3 months ago
- ☆30Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- BitBIRCH clustering algorithm☆61Updated 2 weeks ago
- graph generative model for molecule☆39Updated 5 years ago
- Open-source tool for synthons-based library design.☆76Updated 3 months ago