MolecularAI / ChemformerLinks
☆246Updated last month
Alternatives and similar repositories for Chemformer
Users that are interested in Chemformer are comparing it to the libraries listed below
Sorting:
- ☆151Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆309Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆198Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆186Updated last week
- Python wrapper for the IBM RXN for Chemistry API☆201Updated last year
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆177Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆262Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆325Updated 5 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- ☆200Updated 8 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last week
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆163Updated 5 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆334Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆202Updated 8 months ago
- active learning for accelerated high-throughput virtual screening☆183Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆235Updated 2 weeks ago
- ☆183Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆112Updated 5 months ago
- ☆164Updated 3 years ago
- ☆127Updated 7 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆258Updated 7 months ago
- Plausibility checks for generated molecule poses.☆286Updated this week
- Protein Ligand INteraction Dataset and Evaluation Resource☆223Updated last month
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆167Updated 7 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆262Updated last year