dmamur / elembertLinks
☆21Updated last month
Alternatives and similar repositories for elembert
Users that are interested in elembert are comparing it to the libraries listed below
Sorting:
- Machine learning accelerated docking screens☆54Updated 5 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 3 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 3 months ago
- Molecular filtering for drug discovery.☆58Updated last month
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 3 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆55Updated 2 weeks ago
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆19Updated last year
- Molecular Out-Of-Distribution☆37Updated 2 months ago
- Recursion's molecular foundation model☆50Updated 2 weeks ago
- ☆40Updated 3 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆61Updated last month
- AI-powered Virtual Screening☆82Updated 2 years ago
- ☆21Updated last year
- Useful functions for working with small molecules☆52Updated 5 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- rdkit scripts making life easier☆69Updated 2 months ago
- ☆14Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆29Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆82Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆18Updated 7 months ago
- CheMeleon Descriptor-based Foundation Model☆44Updated last week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆51Updated 3 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Diffusion-based molecule conformer generation☆41Updated last year
- ☆12Updated last year