cambDI / cambLinks
☆13Updated 8 years ago
Alternatives and similar repositories for camb
Users that are interested in camb are comparing it to the libraries listed below
Sorting:
- A pragmatic interface to RDKit in R☆25Updated 6 years ago
- Integrating R and the CDK☆44Updated last year
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Updated last year
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆14Updated 4 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- An R package framework for accessing biological and chemical databases and developing or extending new connectors.☆11Updated 2 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated 11 months ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 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
- ☆10Updated 6 years ago
- R Interface to the ClassyFire REST API☆11Updated 6 months ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 4 months ago
- OpenBabel wrapper package for R☆10Updated last month
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Updated 6 years ago
- Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets☆10Updated 9 months ago
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal…☆12Updated 2 years ago
- ☆17Updated 2 years ago
- ☆12Updated 9 months ago
- ☆23Updated last month
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆30Updated this week
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Updated 8 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Target prediction☆12Updated 5 years ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆12Updated 8 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago