{"repo":"jvalegre/robert","free":true,"listed":false,"github":"https://github.com/jvalegre/robert","clone":"git clone https://github.com/jvalegre/robert.git","description":"Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.","language":"Python","stars":55,"topics":["automation","cheminformatics","machine-learning","python","reproducibility","scikit-learn","workflows"],"license":"MIT","category":"workflow-automation","readme_excerpt":"ROBERT (Refiner and Optimizer of a Bunch of Existing Regression Tools) Documentation Full documentation with installation instructions, technical details and examples can be found in Read the Docs. Don't miss out the latest hands-on tutorials from our YouTube channel! Recommended installation 1. (Only once) Create new conda environment: conda create -n robert python=3.10 2. Activate conda environment: conda activate robert 3. Install ROBERT using pip: pip install robert 4. Install RDKit (only if you plan to use easyROB): pip install rdkit 5. Install libraries for the PDF report conda install -y -c conda-forge glib gtk3 pango mscorefonts Inexperienced users should visit the Users with no Python experience section in Read the Docs. Update the program 1. Update to the latest version: pip install robert --upgrade Developers and help desk List of main developers and contact emails: - [ ] Juan V. Alegre-Requena. Contact: jv.alegre@csic.es - [ ] David Dalmau Ginesta. Contact: ddalmau@unizar.es - [ ] Miguel Martinez Fernandez. Contact miguel.martinez@csic.es - [ ] Luis Giner Tendero. Contact lginertendero@gmail.com For suggestions and improvements of the code (greatly appreciated!), please reach out through the issues and pull requests options of Github. License ROBERT is freely available under an MIT License Special acknowledgements J.V.A.R. - The acronym ROBERT is dedicated to ROBERT Paton , who was a mentor to me throughout my years at Colorado State University and who introduced ","default_branch":null,"files":null,"tree":[],"storefront":"/r/jvalegre","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/jvalegre/robert/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}