GitHub / Adam-maz 1 Repository
Adam-maz/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 Notebook - Size: 917 KB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 0 - Forks: 0
Adam-maz/Fingerprints-based_tool_for_small_drug_screening
Here I provide small drug screening toolkit based on RandomForrestClassifier
Language: Jupyter Notebook - Size: 1.21 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 0 - Forks: 0
Adam-maz/Toolkit-for-NAMD
I present tools that accelerate molecular dynamics (MD) simulations using NAMD software and support the analysis of the obtained trajectories.
Language: Jupyter Notebook - Size: 29.2 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
Adam-maz/Virtual_Screening
Within this repository I present scripts that can be helpful during virtual screening in drug design & development.
Language: Jupyter Notebook - Size: 3.91 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
Adam-maz/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: Python - Size: 24.4 KB - Last synced at: 5 days ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0
Adam-maz/MolPort-webscraper
Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest
Language: Python - Size: 8.79 KB - Last synced at: 29 days ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0
Adam-maz/CNNdock
CNN based molecular docking classification of small molecules in Maestro Schrodinger
Language: Jupyter Notebook - Size: 56.8 MB - Last synced at: 21 days ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
Adam-maz/mol2_to_pdbqt_converter
Herein, I introduce some mol2-to-pdbqt converters written in R and Python
Language: Python - Size: 7.81 KB - Last synced at: about 1 month ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
Adam-maz/ChEMBL_parsing_script
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: R - Size: 67.4 KB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0
Adam-maz/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.
Language: Python - Size: 6.84 KB - Last synced at: about 2 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0