MolecularAI / Chemformer
☆240Updated 3 weeks ago
Alternatives and similar repositories for Chemformer:
Users that are interested in Chemformer are comparing it to the libraries listed below
- ☆150Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆299Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆175Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆180Updated 3 weeks ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆196Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆233Updated 2 years ago
- Transformer-based model for chemical reactions☆77Updated last week
- ☆162Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆194Updated 11 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆256Updated last year
- GEOM: Energy-annotated molecular conformations☆221Updated 3 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆158Updated 4 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆158Updated last year
- Plausibility checks for generated molecule poses.☆277Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆167Updated last month
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- active learning for accelerated high-throughput virtual screening☆181Updated 10 months ago
- ☆69Updated 11 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆176Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆332Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆148Updated last month
- A single model for all your molecular design tasks☆117Updated 5 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆189Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆62Updated last year
- Open source code for TankBind. Galixir Tenchnologies☆153Updated last year
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆177Updated 3 weeks ago