molinfo-vienna / CDPKitLinks
The Chemical Data Processing Toolkit
☆103Updated 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 3 weeks ago
- BitBIRCH clustering algorithm☆115Updated last month
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆77Updated 2 years ago
- Thompson Sampling☆78Updated 6 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- ☆91Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 3 weeks ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- Benchmark set for relative free energy calculations.☆117Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated last month
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆95Updated last week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆90Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- The public versio☆68Updated 2 years ago
- ☆60Updated 8 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- 📐 Symmetry-corrected RMSD in Python☆108Updated 2 months ago
- rdkit scripts making life easier☆75Updated 3 weeks ago
- LoQI: Low Energy QM Informed Conformer Generation☆43Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 8 months ago
- ☆68Updated 2 years ago
- ☆96Updated last year
- Mordred port in cpp☆50Updated 9 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year