duerrsimon / substrate-scope-plotLinks
☆55Updated 8 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.☆85Updated last year
- ☆77Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Kinase-focused fragment library☆67Updated last week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Updated 3 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- ☆49Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- ☆92Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 3 months ago
- Thompson Sampling☆79Updated 9 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated 2 months ago
- ☆35Updated last year
- ☆40Updated 3 years ago
- Mordred port in cpp☆54Updated 11 months ago
- The Chemical Data Processing Toolkit☆112Updated this week
- ☆90Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- psi4+RDKit☆105Updated 8 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Data from the COVID Moonshot project☆20Updated 2 years ago