DrrDom / rdkit-scripts
rdkit scripts making life easier
☆69Updated 3 weeks ago
Alternatives and similar repositories for rdkit-scripts:
Users that are interested in rdkit-scripts are comparing it to the libraries listed below
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Thompson Sampling☆66Updated 3 weeks ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated 3 weeks ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- ☆73Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- ☆47Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆78Updated 8 months ago
- ☆56Updated 2 years ago
- BitBIRCH clustering algorithm☆69Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- ☆65Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- ☆57Updated last year
- Kinase-focused fragment library☆65Updated 3 months ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆20Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆77Updated last year
- ☆39Updated 9 months ago
- ☆88Updated 2 months ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- Creating machine learning algorithms from scratch☆18Updated 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.☆48Updated last month