isidroc / RDkitTutorialLinks
Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling
☆14Updated 11 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
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- ☆10Updated 6 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated last month
- ☆32Updated 7 months ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated this week
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 3 weeks ago
- COVID-19 Drug Design using Generative RNN-LSTM☆14Updated 5 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 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 3 years ago
- This is a deep learning model used to predict molecular energy☆13Updated 6 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆14Updated 2 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- comparing drug classification methods☆22Updated 5 years ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Updated 7 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago