alexarnimueller / surfLinks
Simple User-Friendly Reaction Format
☆17Updated 8 months ago
Alternatives and similar repositories for surf
Users that are interested in surf are comparing it to the libraries listed below
Sorting:
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆55Updated 2 weeks ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆62Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated last month
- Synthesis generative model☆45Updated 2 months ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆19Updated last week
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated 3 weeks ago
- ☆13Updated last year
- ☆51Updated 2 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- ☆12Updated last month
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆58Updated 5 months ago
- ☆29Updated last year
- ☆16Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- Graph-based generative model☆25Updated 6 years ago
- ☆30Updated 2 years ago
- Building-block and reaction-aware SAScore☆14Updated 3 months ago
- Quick and dirty protonation☆16Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Converts clipboard content to smiles and much more☆61Updated last year
- ☆37Updated last year