nobiastx / diffusion-conformer
Diffusion-based molecule conformer generation
☆39Updated 11 months ago
Alternatives and similar repositories for diffusion-conformer:
Users that are interested in diffusion-conformer are comparing it to the libraries listed below
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆48Updated 5 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 3 months ago
- ☆56Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- ☆32Updated 2 years ago
- The official repository of Uni-pKa☆48Updated this week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 3 weeks ago
- ☆28Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆38Updated this week
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- The public versio☆51Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆36Updated 2 weeks ago
- ☆30Updated last week
- Mordred port in cpp☆44Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆23Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆62Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆37Updated last year
- ☆38Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆22Updated 7 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆20Updated 8 months ago
- ☆73Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago