schwallergroup / 2024-practical-programming-in-chemistry-exercises
☆14Updated 11 months ago
Alternatives and similar repositories for 2024-practical-programming-in-chemistry-exercises:
Users that are interested in 2024-practical-programming-in-chemistry-exercises are comparing it to the libraries listed below
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Mordred port in cpp☆48Updated last month
- ☆29Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated this week
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆51Updated 3 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Computational Chemistry☆22Updated 6 months ago
- ☆37Updated last year
- Synthesis generative model☆39Updated 2 years ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- ☆15Updated 3 years ago
- ☆28Updated last year
- ☆22Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 2 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 7 months ago
- ☆34Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- ☆27Updated 10 months ago
- Store your chemical data in a single file!☆12Updated 3 weeks ago
- Generate images of molecules and their properties for use in presentations and reports☆44Updated 2 years ago