datamol-io / safe
A single model for all your molecular design tasks
☆117Updated 5 months ago
Alternatives and similar repositories for safe
Users that are interested in safe are comparing it to the libraries listed below
Sorting:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆182Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆219Updated last month
- Trained caffe models☆89Updated last year
- ☆86Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆174Updated 9 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated last month
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆118Updated 5 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆82Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆105Updated 6 months ago
- molfeat - the hub for all your molecular featurizers☆207Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆191Updated this week
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Foster the development of impactful AI models in drug discovery.☆123Updated 2 weeks ago
- Implementations of different GNNs from scratch for chemists☆113Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- Simple package for fast molecular similarity searches☆130Updated 2 weeks ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆151Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆156Updated 7 months ago
- Scoring of shape and ESP similarity with RDKit☆215Updated last month
- ☆87Updated 2 years ago
- ☆40Updated last year
- Awesome De novo drugs design papers☆87Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆239Updated last year
- ☆125Updated 2 years ago
- A foundational package for molecular predictive modelling☆94Updated 6 months ago
- ☆112Updated 9 months ago