molinfo-vienna / CDPKitLinks
The Chemical Data Processing Toolkit
☆106Updated last week
Alternatives and similar repositories for CDPKit
Users that are interested in CDPKit are comparing it to the libraries listed below
Sorting:
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- ☆77Updated 2 years ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆80Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Thompson Sampling☆78Updated 7 months ago
- ☆91Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Benchmark set for relative free energy calculations.☆117Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆73Updated last month
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- The public versio☆74Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated 2 months ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆145Updated 2 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- ☆62Updated 9 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- rdkit scripts making life easier☆75Updated last week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆83Updated 2 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated last week
- Mordred port in cpp☆50Updated 9 months ago
- ☆98Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago