open-reaction-database / ord-interfaceLinks
Search/browse interface and APIs for the Open Reaction Database
☆20Updated last month
Alternatives and similar repositories for ord-interface
Users that are interested in ord-interface are comparing it to the libraries listed below
Sorting:
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Graph neural network for predicting NMR chemical shifts☆49Updated 3 years ago
- ☆14Updated 2 years ago
- GNN models and Datasets for Halogen BDEs☆9Updated last year
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Store your chemical data in a single file!☆12Updated 3 weeks ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Python script to lookup pKa values☆26Updated 7 months ago
- ☆19Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A new python package to visualize molecules in dots hover☆13Updated last year
- ☆19Updated 2 years ago
- A Python toolbox to work with molecular similarity☆40Updated 9 months ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆18Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Synthesis generative model☆42Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Updated 10 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆12Updated 8 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 5 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 weeks ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆23Updated 11 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆17Updated 2 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 weeks ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆37Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year