{"payload":{"pageCount":2,"repositories":[{"type":"Public","name":"zarrtraj","owner":"Becksteinlab","isFork":false,"description":"zarrtraj MDAKit for @MDAnalysis\n","allTopics":["streaming","molecular-dynamics","file-format","mdanalysis","zarr"],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":1,"issueCount":16,"starsCount":3,"forksCount":1,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-03T19:44:16.616Z"}},{"type":"Public","name":"basicrta","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":1,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-31T02:13:26.601Z"}},{"type":"Public","name":"imdreader","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":0,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-22T00:46:17.132Z"}},{"type":"Public","name":"GromacsWrapper","owner":"Becksteinlab","isFork":false,"description":"GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).","allTopics":["python","science","molecular-dynamics","gromacs","gromacswrapper"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":9,"starsCount":165,"forksCount":52,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-16T02:29:52.524Z"}},{"type":"Public","name":"propkatraj","owner":"Becksteinlab","isFork":false,"description":"pKa estimates for proteins using an ensemble approach","allTopics":["molecular-dynamics-simulation","mdanalysis","pka-predictions","pandas"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":4,"starsCount":24,"forksCount":7,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-08T07:49:13.671Z"}},{"type":"Public","name":"kda-examples","owner":"Becksteinlab","isFork":false,"description":"Kinetic Diagram Analysis Examples","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":1,"starsCount":0,"forksCount":0,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-04-07T04:15:55.682Z"}},{"type":"Public","name":"napalib","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":0,"forksCount":0,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-03-28T00:31:41.217Z"}},{"type":"Public","name":"kda","owner":"Becksteinlab","isFork":false,"description":"Python package used for the analysis of biochemical kinetic diagrams.","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":24,"starsCount":3,"forksCount":0,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-03-26T03:12:59.120Z"}},{"type":"Public","name":"pandas-example","owner":"Becksteinlab","isFork":true,"description":"jupyter notebook with some basic pandas examples","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":2,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-03-11T23:11:15.399Z"}},{"type":"Public","name":"MDPOW","owner":"Becksteinlab","isFork":false,"description":"Calculation of water/solvent partition coefficients with Gromacs.","allTopics":["python","science","molecular-dynamics","free-energy","gromacs","gromacswrapper"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":5,"issueCount":32,"starsCount":23,"forksCount":10,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-01-31T16:14:38.085Z"}},{"type":"Public","name":"multibind","owner":"Becksteinlab","isFork":false,"description":"A Python package for building thermodynamically consistent state graphs.","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":2,"starsCount":4,"forksCount":1,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-12-18T17:05:54.807Z"}},{"type":"Public","name":"yiip_analysis","owner":"Becksteinlab","isFork":false,"description":"Analysis package for YiiP projects","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-10-16T14:15:26.298Z"}},{"type":"Public","name":"multibind-publication-code","owner":"Becksteinlab","isFork":false,"description":"Repository for the code used in the multibind paper","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-07-06T08:40:33.985Z"}},{"type":"Public","name":"mdpow-molconfgen","owner":"Becksteinlab","isFork":false,"description":"torsional sampler","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-06-27T21:46:10.446Z"}},{"type":"Public","name":"rmsfkit","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-04-13T21:13:48.899Z"}},{"type":"Public","name":"numkit","owner":"Becksteinlab","isFork":false,"description":"Numerical first aid kit (with numpy/scipy).","allTopics":["python","science","gromacswrapper"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":2,"forksCount":2,"license":"Other","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-03-13T23:49:40.963Z"}},{"type":"Public","name":"scipy-2023-mdakits","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-02-28T21:49:14.975Z"}},{"type":"Public","name":"SAMPL7_logP_data","owner":"Becksteinlab","isFork":false,"description":"Supplementary Information for SAMPL7 Physical Properties challenge","allTopics":[],"primaryLanguage":{"name":"Rich Text Format","color":"#ccc"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-08-05T15:28:31.251Z"}},{"type":"Public","name":"hollow","owner":"Becksteinlab","isFork":false,"description":"Fork of Bosco Ho's and Franz Gruswitz's HOLLOW 1.1 (see http://hollow.sourceforge.net/).","allTopics":["python","protein-structure"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":3,"starsCount":6,"forksCount":1,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-07-30T01:28:39.200Z"}},{"type":"Public","name":".github","owner":"Becksteinlab","isFork":false,"description":"Becksteinlab profile","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-07-27T23:35:27.558Z"}},{"type":"Public","name":"PDB_Ion_Survey_data","owner":"Becksteinlab","isFork":false,"description":"Data for PDB_Ion_Survey","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-06-17T22:25:27.477Z"}},{"type":"Public","name":"PDB_Ion_Survey","owner":"Becksteinlab","isFork":false,"description":"A survey of ion coordination geometries in proteins.","allTopics":["science","protein-structure","proteins"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":5,"starsCount":1,"forksCount":1,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-06-17T22:09:42.425Z"}},{"type":"Public","name":"BornProfiler","owner":"Becksteinlab","isFork":false,"description":"A small Python package to set up electrostatic solvation free energy (\"Born energy\") calculations of an ion in a membrane protein and calculate the electrostatic free energy with APBS .","allTopics":["science","electrostatics","membrane-proteins","apbs","poisson-boltzmann","python"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":4,"issueCount":6,"starsCount":2,"forksCount":2,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2022-03-01T07:03:41.706Z"}},{"type":"Public","name":"gmx_first_aid","owner":"Becksteinlab","isFork":false,"description":"A command line utility intended to assist in recovering data from corrupted gromacs trajectories.","allTopics":["gromacs"],"primaryLanguage":{"name":"C","color":"#555555"},"pullRequestCount":0,"issueCount":1,"starsCount":1,"forksCount":1,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-11-29T15:49:13.316Z"}},{"type":"Public","name":"CpHMD-Analysis","owner":"Becksteinlab","isFork":true,"description":"Jack Henderson's CpHMD analysis scripts","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":4,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-10-22T15:52:42.837Z"}},{"type":"Public","name":"alchemical_conformational_analysis","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-09-11T00:56:00.272Z"}},{"type":"Public","name":"OBscripts","owner":"Becksteinlab","isFork":false,"description":"Old and new scripts for working with simulations and molecular structures.","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-08-12T10:47:31.125Z"}},{"type":"Public","name":"scipy_proceedings","owner":"Becksteinlab","isFork":true,"description":"Tools used to generate the SciPy conference proceedings","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":1,"starsCount":0,"forksCount":488,"license":"Other","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-07-24T04:23:32.930Z"}},{"type":"Public","name":"scipy2021-mpiH5MD-data","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2021-07-15T23:08:32.355Z"}},{"type":"Public","name":"h5md_examples","owner":"Becksteinlab","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"GNU General Public License v2.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2020-09-03T03:29:11.578Z"}}],"repositoryCount":60,"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":"Repositories"}