rociomer / dl-chem-101
Example implementations of common machine learning projects in chemistry.
☆167Updated 6 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
- Some useful RDKit functions☆156Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆226Updated last week
- add-on to plotly which show molecule images on mouseover!☆251Updated 11 months ago
- scikit-learn classes for molecular vectorization using RDKit☆166Updated 3 weeks ago
- ☆123Updated 11 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆181Updated this week
- Python for chemoinformatics☆110Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆137Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated 2 weeks ago
- molfeat - the hub for all your molecular featurizers☆199Updated 4 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆303Updated 2 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated 2 weeks ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated 2 years ago
- Explainer for black box models that predict molecule properties☆324Updated last week
- OpenMM plugin to define forces with neural networks☆193Updated last month
- A python package for chemical space visualization.☆139Updated 3 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆144Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- Scoring of shape and ESP similarity with RDKit☆212Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆229Updated 4 months ago
- ☆199Updated 6 months ago
- Interactive molecule viewer for 2D structures☆218Updated last year
- ai_in_chemistry_workshop☆76Updated 6 months ago
- A Python package for calculating molecular features☆169Updated 2 months ago
- A collection of QM data for training potential functions☆166Updated last month
- Force fields produced by the Open Force Field Initiative☆148Updated last month
- ☆91Updated 3 years ago
- RDKit related blog posts, notebooks, and data.☆130Updated last week
- active learning for accelerated high-throughput virtual screening☆176Updated 9 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆186Updated 2 months ago