isidroc / RDkitTutorialLinks
Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling
☆14Updated 10 years ago
Alternatives and similar repositories for RDkitTutorial
Users that are interested in RDkitTutorial are comparing it to the libraries listed below
Sorting:
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- ☆31Updated 2 months ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- ☆10Updated 6 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 8 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆19Updated 3 years ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- A Python wrapper for alvaDesc software☆10Updated 9 months ago
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 3 years ago
- ☆16Updated 2 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Updated 8 years ago
- COVID-19 Drug Design using Generative RNN-LSTM☆14Updated 4 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Updated 5 years 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
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated 2 years ago
- Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets☆10Updated 6 months ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago