MolecularAI / ChemformerLinks
☆273Updated 6 months ago
Alternatives and similar repositories for Chemformer
Users that are interested in Chemformer are comparing it to the libraries listed below
Sorting:
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- ☆161Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆346Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆209Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated 2 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆189Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆232Updated 3 years ago
- Awesome papers related to generative molecular modeling and design.☆336Updated 2 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆176Updated 9 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆291Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆126Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆216Updated 2 weeks ago
- Transformer-based model for chemical reactions☆86Updated 5 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆354Updated last year
- ☆167Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Repository for MolFormer☆344Updated 2 weeks ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆307Updated last year
- A single model for all your molecular design tasks☆149Updated 3 weeks ago
- ☆70Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- ☆216Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆217Updated 3 weeks ago
- ☆142Updated 2 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆216Updated 4 months ago
- Open source code for TankBind. Galixir Tenchnologies☆166Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago