open-reaction-database / ord-interfaceLinks
Search/browse interface and APIs for the Open Reaction Database
☆22Updated last week
Alternatives and similar repositories for ord-interface
Users that are interested in ord-interface are comparing it to the libraries listed below
Sorting:
- ☆14Updated 3 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆20Updated 2 years ago
- ☆28Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆20Updated 2 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Synthesis generative model☆47Updated 4 months ago
- Computational Chemistry☆22Updated last month
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- A Python toolbox to work with molecular similarity☆42Updated last year
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Python script to lookup pKa values☆26Updated 2 weeks ago
- ☆17Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- ☆20Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated this week
- ☆24Updated 2 months ago
- ☆37Updated 2 years ago
- A Fast Chemical Graph Generator☆84Updated 2 years ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆13Updated 3 weeks ago
- ☆15Updated 11 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago