nobiastx / diffusion-conformerLinks
Diffusion-based molecule conformer generation
☆45Updated last year
Alternatives and similar repositories for diffusion-conformer
Users that are interested in diffusion-conformer are comparing it to the libraries listed below
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- Machine learning accelerated docking screens☆69Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆54Updated 9 months ago
- ☆39Updated 2 years ago
- Code Space of SynLlama☆43Updated last month
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24Updated 8 months ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 2 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- ☆51Updated 10 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆64Updated 2 years ago
- ☆27Updated last year
- ☆56Updated 2 months ago
- Mordred port in cpp☆54Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 3 months ago
- ☆30Updated 3 weeks ago
- The public versio☆82Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated last year