{"payload":{"pageCount":1,"repositories":[{"type":"Public","name":"GoodVibes","owner":"patonlab","isFork":false,"description":"Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections","allTopics":["temperature","gaussian","compchem","dispersion","thermochemistry","vibrational-entropies","quasi-harmonic","rrho"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":12,"starsCount":133,"forksCount":52,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-05T10:48:34.985Z"}},{"type":"Public","name":"molcomplex","owner":"patonlab","isFork":false,"description":"Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics","allTopics":["molecular-descriptors","molecular-complexity","synthesizability","complexity-score","retrosynthetic-analysis","disconnections"],"primaryLanguage":{"name":"Roff","color":"#ecdebe"},"pullRequestCount":0,"issueCount":0,"starsCount":7,"forksCount":1,"license":"MIT License","participation":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,4,0,0,7,7,0,0,0,9,0,0,0,7,0,0,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-08-14T01:58:58.058Z"}},{"type":"Public","name":"DvTE","owner":"patonlab","isFork":false,"description":"Workflow and protocol for computing dynamic vertical triplet energies (DvTEs)","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":0,"license":"MIT License","participation":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,58,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,5,0,0,0,0,0,0,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-07-17T18:23:35.930Z"}},{"type":"Public","name":"DBSTEP","owner":"patonlab","isFork":false,"description":"DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format","allTopics":["dft","cclib","steric-parameters","sterimol-parameters","molecular-features"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":3,"starsCount":48,"forksCount":9,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-23T22:30:27.047Z"}},{"type":"Public","name":"pyQRC","owner":"patonlab","isFork":false,"description":"Quick Reaction Coordinate using Python","allTopics":["irc","gaussian","qrc","reaction-coordinate","frequency-calculation","transition-structure"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":35,"forksCount":17,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-23T20:37:47.962Z"}},{"type":"Public","name":"aqme","owner":"patonlab","isFork":true,"description":"Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminati…","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":6,"forksCount":23,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-23T18:48:47.105Z"}},{"type":"Public","name":".github","owner":"patonlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-23T18:48:07.082Z"}},{"type":"Public","name":"Kinisot","owner":"patonlab","isFork":false,"description":"Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation","allTopics":["gaussian","quiver","frequencies","kie","vibrational-scaling-factors"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":20,"forksCount":4,"license":"MIT License","participation":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-12-19T09:42:55.361Z"}},{"type":"Public","name":"BDE-db2","owner":"patonlab","isFork":false,"description":"GNN models and Datasets for Halogen BDEs","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":7,"forksCount":5,"license":null,"participation":[0,0,5,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-11-02T20:45:20.318Z"}},{"type":"Public","name":"SI-Hammett-Computational-Data","owner":"patonlab","isFork":false,"description":"Supporting Information for \"Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters\"","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-07-27T17:06:39.431Z"}},{"type":"Public","name":"paton_group_workflows","owner":"patonlab","isFork":false,"description":"Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab","allTopics":["python","bash","monitoring","slurm","submission"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":10,"forksCount":3,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-06-05T15:41:42.271Z"}},{"type":"Public","name":"CASCADE","owner":"patonlab","isFork":false,"description":"CAlculation of NMR Chemical Shifts using Deep LEarning","allTopics":["deep-neural-networks","calculate-chemical-shifts","nmr-chemical-shifts","3d-structures"],"primaryLanguage":{"name":"JavaScript","color":"#f1e05a"},"pullRequestCount":0,"issueCount":6,"starsCount":56,"forksCount":15,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-03-27T16:47:32.557Z"}},{"type":"Public","name":"RSS","owner":"patonlab","isFork":false,"description":"Radical Stability Score","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":6,"forksCount":1,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-09-02T23:17:59.227Z"}},{"type":"Public","name":"pyDFTD3","owner":"patonlab","isFork":false,"description":"Python version of Grimme's D3-dispersion correction for Gaussian input/output","allTopics":["gaussian","dispersion-energies","damping-parameters","becke-johnson","grimme"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":15,"forksCount":7,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-08-27T21:44:33.071Z"}},{"type":"Public","name":"pyX-Struct","owner":"patonlab","isFork":false,"description":"Python tool for scraping geometric X-ray Data from the Cambridge Structural Database ","allTopics":["python","structure","smiles","ccdc","x-ray"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":0,"starsCount":7,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-06-21T21:36:01.161Z"}},{"type":"Public","name":"wSterimol","owner":"patonlab","isFork":false,"description":"Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents","allTopics":["pymol-plugin","pymol","organic-chemistry","conformational-analysis","qsar","sterimol","sterics","steric-parameters","sterimol-parameters"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":2,"issueCount":2,"starsCount":25,"forksCount":10,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-06-21T21:26:32.260Z"}},{"type":"Public archive","name":"Sterimol","owner":"patonlab","isFork":false,"description":"Calculate Sterimol Parameters from Sructure Input/Output Files","allTopics":["organic-chemistry","conformational-analysis","qsar","sterimol","sterics","gaussian","cpk","cone-angles","sterimol-parameters","sandwich-complexes"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":20,"forksCount":7,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2020-11-26T05:45:08.312Z"}},{"type":"Public archive","name":"FullMonte","owner":"patonlab","isFork":false,"description":"Automated Monte Carlo Conformational Searching with Python","allTopics":["conformer-generator","semi-empirical"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":17,"forksCount":9,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2020-11-26T05:22:05.348Z"}}],"repositoryCount":18,"userInfo":null,"searchable":true,"definitions":[],"typeFilters":[{"id":"all","text":"All"},{"id":"public","text":"Public"},{"id":"source","text":"Sources"},{"id":"fork","text":"Forks"},{"id":"archived","text":"Archived"},{"id":"template","text":"Templates"}],"compactMode":false},"title":"patonlab repositories"}