molinfo-vienna / CDPKitLinks
The Chemical Data Processing Toolkit
☆109Updated 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☆137Updated 2 months ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- 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
- ☆77Updated 2 years ago
- ☆92Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Benchmark set for relative free energy calculations.☆118Updated last year
- The public versio☆81Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆50Updated last year
- The official repository of Uni-pKa☆92Updated 10 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated last week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- Tools to automatically convert and proccess cdx and cdxml files in python☆59Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- ☆69Updated 2 years ago
- ☆100Updated last year
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆63Updated 10 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 3 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- rdkit scripts making life easier☆77Updated last month
- AI-powered Virtual Screening☆85Updated 2 years ago
- Mordred port in cpp☆54Updated 11 months ago