Python Chemical Resources

A chemical analysis of lipophilicity & molecule drawings including a bit of ML analysis. This is a simple project that includes two Jupyter files (one

Description This repository contains code accompanying the following paper on the Make-It robotic flow chemistry platform developed by the Jensen Rese

INSTALLATION Python-based Informatics Kit for the Analysis of Chemical Units Step 1: Make a conda environment: conda create -n pikachu python=3.9 cond

CSG: Chemical Structure Generator A simple Chemical Structure Generator. Requirements Python 3 (= v3.8) PyQt5 (optional; = v5.15.0 required for grap

Chemicology Chemical Analysis Calculator, to solve problems efficiently by displaying whole solution. Go to releases for downloading .exe, .dmg, Linux

👀 mols2grid mols2grid is an interactive chemical viewer for 2D structures of small molecules, based on RDKit. ➡️ Try the demo notebook on Google Cola

SECSE SECSE: Systemic Evolutionary Chemical Space Explorer Chemical space exploration is a major task of the hit-finding process during the pursuit of

Knowledge-enhanced Contrastive Learning (KCL) Molecular Contrastive Learning with Chemical Element Knowledge Graph [ AAAI 2022 ]. We construct a Chemi

AugLiChem Welcome to AugLiChem! The augmentation library for chemical systems. This package supports augmentation for both crystaline and molecular sy

What is autoRICEWQ? This project aims to be a handler for input creation and running of multiple RICEWQ simulations. What is RICEWQ? From the descript

API to fetch elements of the periodic table in JSON format. Uses Pandas for dumping .csv data to .json and Flask for API Integration. Deployed on "pyt

Chemical equation balancer Balance your chemical equations with ease! Installation $ git clone [email protected]:InCogNiTo124/chemeq.git && cd chemeq; $

A central task in drug discovery is searching, screening, and organizing large chemical databases. Here, we implement clustering on molecular similarity. We support multiple methods to provide a interactive exploration of chemical space.

BMS-Molecular-Translation Introduction This is a pipeline for Bristol-Myers Squibb – Molecular Translation by Vadim Timakin and Maksim Zhdanov. We got

Summit Summit is a set of tools for optimising chemical processes. We’ve started by targeting reactions. What is Summit? Currently, reaction optimisat