Adam-maz

Adam Mazur's repositories

CNS_MPO_calculator

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

Language:Python2 10

MolPort-webscraper

Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest

Language:Python100

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) features.

Language:R010

CNNdock

CNN based molecular docking classification of small molecules in Maestro Schrodinger

Language:Jupyter Notebook000

Fingerprints-based_tool_for_small_drug_screening

Here I provide small drug screening toolkit based on RandomForrestClassifier

Language:Jupyter Notebook010

Machine-Learning-Kaggle

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

Language:Jupyter Notebook010

mol2_to_pdbqt_converter

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

Language:Python010

mysql_databse_api

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)" method is an example statement. It can be freely edited to meet any user criteria.