DrrDom / rdkit-scriptsLinks
rdkit scripts making life easier
☆75Updated last week
Alternatives and similar repositories for rdkit-scripts
Users that are interested in rdkit-scripts are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆77Updated 2 years ago
- ☆66Updated 4 years ago
- Kinase-focused fragment library☆67Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆73Updated last month
- ☆91Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Thompson Sampling☆78Updated 7 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆99Updated 10 months ago
- ☆62Updated 9 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last week
- 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
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆80Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- The public versio☆74Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 months ago
- ☆68Updated 2 years ago
- ☆47Updated 5 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago