rdkit / benchmarking_platformLinks
☆28Updated 2 years ago
Alternatives and similar repositories for benchmarking_platform
Users that are interested in benchmarking_platform are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆45Updated 4 years ago
- ☆76Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Community-Maintained Version of mordred☆82Updated last week
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Create molecular hashes☆27Updated 6 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆28Updated 7 months ago
- ☆37Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 2 months ago
- Mordred port in cpp☆50Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- LillyMol Public Code☆110Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago