duerrsimon / substrate-scope-plotLinks
☆55Updated 7 months ago
Alternatives and similar repositories for substrate-scope-plot
Users that are interested in substrate-scope-plot are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- ☆77Updated 2 years ago
- Kinase-focused fragment library☆67Updated last month
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated last month
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- ☆47Updated 5 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- ☆35Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆44Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated 2 weeks ago
- Python for chemoinformatics☆52Updated 6 years ago
- psi4+RDKit☆104Updated 7 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated 3 weeks ago
- ☆91Updated last year
- ☆66Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆37Updated last year
- The Chemical Data Processing Toolkit☆106Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆94Updated 2 years ago
- Experiments for the method comparison paper.☆35Updated 2 months ago
- ☆91Updated 3 years ago
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago