datamol-io / safe
A single model for all your molecular design tasks
☆86Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for safe
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆150Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- Molecular filtering for drug discovery.☆53Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆120Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- Simple, lightweight package for genetic algorithms on molecules☆46Updated 2 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆98Updated last month
- ☆71Updated 9 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆149Updated 3 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆150Updated this week
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆181Updated last week
- Foster the development of impactful AI models in drug discovery.☆95Updated this week
- Plausibility checks for generated molecule poses.☆224Updated 3 months ago
- A python package for chemical space visualization.☆116Updated 4 months ago
- Simple package for fast molecular similarity searches☆113Updated 2 weeks ago
- Some useful RDKit functions☆139Updated this week
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆92Updated last week
- Protein Ligand INteraction Dataset and Evaluation Resource☆165Updated this week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- pythonic interface to virtual screening software☆86Updated last year
- A foundational package for molecular predictive modelling☆86Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆158Updated 3 years ago
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- ☆77Updated 8 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆71Updated 3 months ago
- ☆117Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year