Popular repositories Loading

1. CNS_MPO_calculator CNS_MPO_calculator Public

   Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

   Python 1

2. mysql_databse_api mysql_databse_api Public

   Here I am presenting API, which allows user to send data (from file with ".csv" extension) to earlier prepared database in MySQL Workbench. SQL statement introduced in "database_constructor(self)" …

   Python

3. Machine-Learning-Kaggle Machine-Learning-Kaggle Public

   Here I am presenting machine learning notebooks, which were used during kaggle competitions: "Titanic - Machine Learning from Disaster", Spaceship Titanic" and "House Prices - Advanced Regression T…

   Jupyter Notebook

4. ChEMBL_parsing_script ChEMBL_parsing_script Public

   Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD)…

   R

5. rdkit rdkit Public

   Forked from rdkit/rdkit

   The official sources for the RDKit library

   HTML

6. mol2_to_pdbqt_converter mol2_to_pdbqt_converter Public

   Herein, I introduce some mol2-to-pdbqt converters written in R and Python

   Python