datamol-io / datamolLinks
Molecular Processing Made Easy.
☆505Updated last year
Alternatives and similar repositories for datamol
Users that are interested in datamol are comparing it to the libraries listed below
Sorting:
- Explainer for black box models that predict molecule properties☆333Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆425Updated last week
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆317Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆515Updated last month
- add-on to plotly which show molecule images on mouseover!☆253Updated last year
- Interactive molecule viewer for 2D structures☆221Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆183Updated 3 years ago
- Benchmarks for generative chemistry☆462Updated last year
- Graph neural networks for molecular design.☆372Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆215Updated last month
- Tutorials to learn how to work with the RDKit☆291Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆185Updated last year
- ☆357Updated last month
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- Official Python client for accessing ChEMBL API☆409Updated 5 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆771Updated last month
- a molecular descriptor calculator☆414Updated last year
- PDBFixer fixes problems in PDB files☆554Updated 4 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆511Updated 4 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆224Updated last year
- Plausibility checks for generated molecule poses.☆300Updated last week
- Deep generative models of 3D grids for structure-based drug discovery☆232Updated 2 years ago
- Cloud-based molecular simulations for everyone☆438Updated last month
- ChEMBL database structure pipelines☆209Updated 10 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆303Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆226Updated 2 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆237Updated last month
- Descriptor computation(chemistry) and (optional) storage for machine learning☆261Updated 8 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆269Updated last year