https://github.com/cbouy/m2-chemoinformatics
Scripts I used during my Master in Chemoinformatics in Strasbourg
Science Score: 23.0%
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Keywords
bash
chemoinformatics
scripting
Last synced: 5 months ago
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Scripts I used during my Master in Chemoinformatics in Strasbourg
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bash
chemoinformatics
scripting
Created over 8 years ago
· Last pushed over 5 years ago
https://github.com/cbouy/M2-chemoinformatics/blob/master/
# M2-chemoinformatics Scripts that I wrote during my Chemoinformatics master in Strasbourg ## :red_circle: diversity_clustering A Python script to select a diverse subset of compounds from a library (.CSV or .xlsx file). It is based on MACCS keys fingerprints or Morgan circular fingerprints, and uses a MaxMin or hierachical clustering algorithm to select the most diverse compounds. The following non-standard python libraries are needed for the script to function correctly: * pandas * numpy * rdkit ## :red_circle: jatoonSuccessRate [JATOON](http://joao.airesdesousa.com/jatoon/) (Java Tools for Neural Networks) was started in 2001 as a system of Java applets for training and applying neural networks. jatoonSuccessRate.sh is a Bash script designed to : * Read the Tools/Predict output from jatoonSOM for Kohonen self-organizing maps or counterpropagation neural networks * Output the number of classes correctly predicted. ## :red_circle: webScraper webScraper is a Python script designed to collect data from several webpages and output them in a CSV format, with Data-Mining in mind. It is capable of multi-threading for faster data collection. The present version is tailored to target [The Good Scents Company](http://www.thegoodscentscompany.com/) data, extracting the following properties : 'CAS Number','Name','SMILES','InChIKey','Molecular Weight','Odor Type','Odor Strength','Odor Description', and 'Taste Description', when available. It is then up to the user to use data curation techniques to clean the data fetched from the website. The following non-standard python libraries are needed for the script to function correctly: * lxml * requests * pandas * progressbar ## :red_circle: Ebbesen Python script for an old project of Strasbourg chemoinformatcis students for Pr. Ebbesen lecture on complex systems kinetics. Describes the evolution of Hydrogen - Platinum system using ordinary differential equations. Data based on [J. Phys. Chem. 88, 18, 4131-4135](https://pubs.acs.org/doi/abs/10.1021/j150662a055) Here are the resulting graphs:  
Owner
- Name: Cédric Bouysset
- Login: cbouy
- Kind: user
- Location: Oxford
- Company: Exscientia
- Website: cedric.bouysset.net
- Twitter: cedricbouysset
- Repositories: 19
- Profile: https://github.com/cbouy
PhD 👨🔬 Chemoinformatics, Molecular Modeling & Machine Learning
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