schwallergroup / ai4chem_courseLinks
EPFL CH-457 "AI for chemistry"
☆191Updated last month
Alternatives and similar repositories for ai4chem_course
Users that are interested in ai4chem_course are comparing it to the libraries listed below
Sorting:
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- A python package for chemical space visualization.☆145Updated 6 months ago
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- Python wrapper for the IBM RXN for Chemistry API☆203Updated last year
- Some useful RDKit functions☆189Updated last week
- A Python package for calculating molecular features☆174Updated last month
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆90Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- scikit-learn classes for molecular vectorization using RDKit☆191Updated 3 weeks ago
- An object-aware diffusion model for generating chemical reactions☆130Updated last year
- Resources, Code, and Other things I use to teach Cheminformatics.☆162Updated 6 months ago
- Force fields produced by the Open Force Field Initiative☆151Updated 2 months ago
- the simple alchemistry library☆216Updated this week
- ☆142Updated 9 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆198Updated last week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆237Updated last week
- RDKit related blog posts, notebooks, and data.☆140Updated this week
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆150Updated 9 months ago
- QSARtuna: QSAR model building with the optuna framework☆128Updated 8 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Converts an xyz file to an RDKit mol object☆272Updated 5 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆120Updated 2 years ago
- ai_in_chemistry_workshop☆77Updated 9 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆238Updated last week
- A collection of Nerual Network Models for chemistry☆142Updated last week
- Example scripts using the CSD Python API☆73Updated last month
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago