14 Repositories
Latest Python Libraries
A PyTorch based deep learning library for drug pair scoring.
Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and
Readings for "A Unified View of Relational Deep Learning for Polypharmacy Side Effect, Combination Therapy, and Drug-Drug Interaction Prediction."
Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp
OPEM (Open Source PEM Fuel Cell Simulation Tool)
Table of contents What is PEM? Overview Installation Usage Executable Library Telegram Bot Try OPEM in Your Browser! MATLAB Issues & Bug Reports Contr
GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences.
GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences. The data can be generated randomly or with respect to user-defi
🧪 Panel-Chemistry - exploratory data analysis and build powerful data and viz tools within the domain of Chemistry using Python and HoloViz Panel.
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python a
A tool for calculating distortion parameters in coordination complexes.
OctaDist Octahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes. https://octadist.github.io/ Registe
Python version of the amazing Reaction Mechanism Generator (RMG).
Reaction Mechanism Generator (RMG) Description This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatic
A library for using chemistry in your applications
Chemistry in python Resources Used The following items are not made by me! Click the words to go to the original source Periodic Tab Json - Used in -
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee
Readings for "A Unified View of Relational Deep Learning for Polypharmacy Side Effect, Combination Therapy, and Drug-Drug Interaction Prediction."
Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp
A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals
asciiMOL A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals. This is an alpha version, featuring: Opening defaul
Python periodic table module
elemenpy Hello! elements.py is a small Python periodic table module that is used for calling certain information about an element. Installation Instal
Chemical Analysis Calculator, with full solution display.
Chemicology Chemical Analysis Calculator, to solve problems efficiently by displaying whole solution. Go to releases for downloading .exe, .dmg, Linux
Optimising chemical reactions using machine learning
Summit Summit is a set of tools for optimising chemical processes. We’ve started by targeting reactions. What is Summit? Currently, reaction optimisat