MolecularAI / Chemformer
☆211Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for Chemformer
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆264Updated 11 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- ☆134Updated last year
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆181Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆214Updated 9 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆147Updated this week
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆193Updated 5 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆182Updated last year
- Plausibility checks for generated molecule poses.☆222Updated 2 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆68Updated 6 months ago
- ☆152Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆158Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆220Updated last year
- An awesome & curated list of docking papers☆77Updated last month
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- Transformer-based model for chemical reactions☆61Updated 2 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆302Updated 6 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago
- Papers about Structure-based Drug Design (SBDD)☆82Updated this week
- Python wrapper for the IBM RXN for Chemistry API☆175Updated 5 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆194Updated 10 months ago
- Awesome De novo drugs design papers☆87Updated 11 months ago
- Trained caffe models☆81Updated last year
- Baselines models for GuacaMol benchmarks☆135Updated 8 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- Open source code for TankBind. Galixir Tenchnologies☆150Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Diffusion model based protein-ligand flexible docking method☆91Updated last week