cheminformatics-and-compchem
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A curated list of online chemical engineering education resources
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Mar 14, 2025
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
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Feb 3, 2025 - Jupyter Notebook
A collection of molecular optimisers and property calculators for use with stk.
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May 8, 2025 - Python
MASSIVEChem is a pip-installable package centred around mass spectrometry
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Mar 12, 2025 - Jupyter Notebook
SMILE to Descriptors and Fingerprint Generators
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Sep 4, 2023 - Python
Wiswesser Line Notation Project
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Jul 11, 2025 - C++
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
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Mar 2, 2024 - JavaScript
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Oct 13, 2024
This repository contains rantom but useful scripts for all purposes analysis.
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Oct 14, 2024 - Python
Statistical and deep learing regressor models for predicting the magnetic moments of intermetallic compounds
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May 12, 2025 - Jupyter Notebook
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Mar 7, 2025 - Python
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