cambDI / camb
☆14Updated 7 years ago
Related projects ⓘ
Alternatives and complementary repositories for camb
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆15Updated last year
- ☆9Updated 5 years ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆36Updated last month
- Cheminformatics Toolkit for R☆13Updated last month
- R Interface to the ClassyFire REST API☆10Updated last year
- Code available for the quantitative pharmacophores☆10Updated 2 years ago
- A pragmatic interface to RDKit in R☆25Updated 5 years ago
- tools for building qsar models☆14Updated 5 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 10 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated last year
- Integrating R and the CDK☆42Updated 8 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Updated 2 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated last month
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Repository for storing code related to the paper by Zdrazil B., Richter L., Brown N., and Guha R. "Moving Targets: Monitoring Target Tren…☆9Updated 3 years ago
- An R package framework for accessing biological and chemical databases and developing or extending new connectors.☆11Updated last year
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆16Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- ☆13Updated 2 years ago
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- ☆16Updated last year
- Computational Analysis of Novel Drug Opportunities☆35Updated 3 weeks ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Target prediction☆12Updated 4 years ago
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆13Updated 3 years ago
- ☆28Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated this week
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal…☆12Updated last year
- ☆12Updated last year
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago