rociomer / dl-chem-101Links
Example implementations of common machine learning projects in chemistry.
☆169Updated 9 months ago
Alternatives and similar repositories for dl-chem-101
Users that are interested in dl-chem-101 are comparing it to the libraries listed below
Sorting:
- CReM: chemically reasonable mutations framework☆234Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆188Updated 3 weeks ago
- Some useful RDKit functions☆183Updated 3 weeks ago
- Explainer for black box models that predict molecule properties☆332Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆416Updated this week
- Implementations of different GNNs from scratch for chemists☆135Updated last week
- add-on to plotly which show molecule images on mouseover!☆253Updated last year
- OpenMM tutorial for the MSBS course☆163Updated last week
- A Python package for processing molecules with RDKit in scikit-learn☆192Updated 2 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆198Updated 3 months ago
- ☆125Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆143Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆239Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- Interactive molecule viewer for 2D structures☆219Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆151Updated last week
- OpenMM plugin to define forces with neural networks☆199Updated 3 months ago
- ☆91Updated 3 years ago
- A python package for chemical space visualization.☆145Updated 5 months ago
- RDKit related blog posts, notebooks, and data.☆137Updated this week
- Resources, Code, and Other things I use to teach Cheminformatics.☆160Updated 5 months ago
- Python for chemoinformatics☆112Updated 4 years ago
- EPFL CH-457 "AI for chemistry"☆182Updated last month
- active learning for accelerated high-throughput virtual screening☆183Updated 11 months ago
- A Python package for calculating molecular features☆172Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆220Updated 3 weeks ago
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago