DrrDom / rdkit-scriptsLinks
rdkit scripts making life easier
☆74Updated 2 weeks ago
Alternatives and similar repositories for rdkit-scripts
Users that are interested in rdkit-scripts are comparing it to the libraries listed below
Sorting:
- ☆76Updated 2 years ago
- ☆88Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆65Updated 4 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆93Updated 7 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago
- ☆96Updated 8 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 7 months ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Kinase-focused fragment library☆66Updated last week
- Thompson Sampling☆76Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆67Updated 2 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆67Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- ☆58Updated 7 months ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- The official repository of Uni-pKa☆82Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- BitBIRCH clustering algorithm☆111Updated 3 weeks ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆73Updated 9 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆54Updated 6 months ago
- The public versio☆67Updated 2 years ago
- The Chemical Data Processing Toolkit☆98Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated 3 weeks ago
- Conformer multi-instance machine Learning☆59Updated 3 weeks ago