{"repo":"jvalegre/aqme","free":true,"listed":false,"github":"https://github.com/jvalegre/aqme","clone":"git clone https://github.com/jvalegre/aqme.git","description":"Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io","language":"Python","stars":132,"topics":["cheminformatics","python","quantum-chemistry","workflows","automation","reproducibility","jupyter-notebooks"],"license":"MIT","category":"workflow-automation","readme_excerpt":"AQME (Automated Quantum Mechanical Environments) 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 aqme python=3.12 2. Activate conda environment: conda activate aqme 3. Install AQME using pip: pip install aqme 4. Install Open Babel: conda install -y -c conda-forge openbabel=3.1.1 Inexperienced users should visit the Users with no Python experience section in our Read the Docs. Update the program 1. Update to the latest version: pip install aqme --upgrade Developers and help desk List of main developers and contact emails: - [ ] Juan V. Alegre-Requena, main developer of the CSEARCH, QCORR, QPREP and QDESCP modules. Contact: jv.alegre@csic.es - [ ] Shree Sowndarya S. V., main developer of the CSEARCH, CMIN and QDESCP modules. Contact: svss@colostate.edu - [ ] Brenda Manzanilla, developer of the QDESCP module. Contact: iqmanzanilla@gmail.com - [ ] David Dalmau, developer of the QDESCP module. Contact: ddalmau@unizar.es - [ ] Turki Alturaifi, worked in benchmarking the parameters for RDKit-based conformer generation. Contact: tma53@pitt.edu - [ ] Raúl Pérez-Soto, worked in refactoring the code and creating the documentation. Contact: Raul.Perez Soto@colostate.edu - [ ] Robert S. Paton, code advisor and feedback. Contact: robert.paton@colostate.edu F","default_branch":null,"files":null,"tree":[],"storefront":"/r/jvalegre","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/jvalegre/aqme/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."}