coleygroup / DiffMSLinks
☆79Updated last week
Alternatives and similar repositories for DiffMS
Users that are interested in DiffMS are comparing it to the libraries listed below
Sorting:
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆82Updated 2 months ago
- Predicting tandem mass spectra from molecules☆101Updated last week
- ☆40Updated 3 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- Predicting MS1 precursor chemical formula from MS/MS data☆20Updated last year
- The official repository of Uni-pKa☆63Updated 3 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆99Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆60Updated 4 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆57Updated last month
- CheMeleon Descriptor-based Foundation Model☆65Updated this week
- ☆34Updated 3 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆43Updated 3 weeks ago
- Diffusion-based molecule conformer generation☆41Updated last year
- The graph-convolutional neural network for pka prediction☆79Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆33Updated 9 months ago
- Machine learning accelerated docking screens☆56Updated 5 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 8 months ago
- Recursion's molecular foundation model☆51Updated last month
- ☆36Updated this week
- ☆24Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 6 months ago
- ☆81Updated 10 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- ☆32Updated 2 weeks ago
- ☆17Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago