ASKCOS / askcos-dataLinks
Data and model repository for the ASKCOS application
☆16Updated 3 years ago
Alternatives and similar repositories for askcos-data
Users that are interested in askcos-data are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Mordred port in cpp☆50Updated 6 months ago
- ☆76Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- ☆21Updated 4 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆27Updated 4 months ago
- Thompson Sampling☆73Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆56Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆46Updated 4 years ago
- ☆55Updated last month
- The official repository of Uni-pKa☆66Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- SMARTS sanitization☆29Updated 2 months ago