molecularinformatics / Computational-ADMELinks
☆100Updated last year
Alternatives and similar repositories for Computational-ADME
Users that are interested in Computational-ADME are comparing it to the libraries listed below
Sorting:
- ☆92Updated last year
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- Thompson Sampling☆79Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- ☆77Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- Kinase-focused fragment library☆67Updated last week
- ☆63Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- ☆32Updated 3 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆92Updated 4 years ago
- The public versio☆81Updated 2 years ago
- ☆64Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Mordred port in cpp☆54Updated 11 months ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- A foundational package for molecular predictive modelling☆94Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 11 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated 2 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Updated 3 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆68Updated last year