schwallergroup / ai4chem_course
EPFL CH-457 "AI for chemistry"
☆176Updated last week
Alternatives and similar repositories for ai4chem_course:
Users that are interested in ai4chem_course are comparing it to the libraries listed below
- A python package for chemical space visualization.☆140Updated 4 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆166Updated last month
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆87Updated 9 months ago
- Some useful RDKit functions☆164Updated 3 weeks ago
- Python wrapper for the IBM RXN for Chemistry API☆193Updated 11 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆175Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- CReM: chemically reasonable mutations framework☆228Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆107Updated last week
- An object-aware diffusion model for generating chemical reactions☆124Updated 10 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆117Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆139Updated 4 months ago
- ☆130Updated 7 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆178Updated last week
- A Python package for calculating molecular features☆171Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆230Updated 5 months ago
- scikit-learn classes for molecular vectorization using RDKit☆182Updated 2 weeks ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆70Updated 2 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆144Updated 7 months ago
- ai_in_chemistry_workshop☆76Updated 7 months ago
- Force fields produced by the Open Force Field Initiative☆148Updated last week
- A Python package for processing molecules with RDKit in scikit-learn☆187Updated this week
- RDKit related blog posts, notebooks, and data.☆135Updated this week
- ☆95Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆173Updated 8 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆230Updated 3 months ago
- the simple alchemistry library☆211Updated 4 months ago
- molSimplify code☆186Updated last week
- ☆124Updated last year