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:
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- ☆76Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- The official repository of Uni-pKa☆65Updated 4 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆24Updated 2 years ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- ☆103Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆127Updated 3 weeks ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Ligand bioactivity prediction☆58Updated last year
- Python for chemoinformatics☆51Updated 6 years ago