Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

Commits on Sep 9, 2020

• changed logging; README

  

  aretasg

  authored and

  aretasg

  committed
  5ae0785

  Copy full SHA for 5ae0785

Commits on Jun 24, 2020

• some clean up before the new thing

  aretasg

  committed
  de079e6

  Copy full SHA for de079e6

Commits on May 8, 2020

• added threading

  aretasg

  committed
  f050c1a

  Copy full SHA for f050c1a

Commits on May 2, 2020

• tested with qvinaw; custom scoring support; added prepare_* files back; README; ligand minimiazation enabled with -m flag

  aretasg

  committed
  d59549b

  Copy full SHA for d59549b

Commits on Apr 26, 2020

• static ligands and targets folders; updated readme

  aretasg

  committed
  e5ecc16

  Copy full SHA for e5ecc16

Commits on Apr 13, 2020

• README

  aretasg

  committed
  af6d0c6

  Copy full SHA for af6d0c6

• added Docker file to enable running anywhere; smina support; results file now includes engine info; empty values in params file are interepted as default; all engine arguments exposed to params file

  aretasg

  committed
  bdbe96d

  Copy full SHA for bdbe96d

Commits on Apr 10, 2020

• a few typos

  aretasg

  committed
  75ee0dc

  Copy full SHA for 75ee0dc

Commits on Apr 9, 2020

• welcome to v2 - engine variation support, no environment variables, concise way to generate and analyse results, flexible residue support, all dependecy managment using conda, and many other small …

  Show description for fa10bd1
  aretasg

  committed
  fa10bd1

  Copy full SHA for fa10bd1

Commits on Jul 31, 2019

• started working on flexible residue support

  aretasg

  committed
  ed3efec

  Copy full SHA for ed3efec

Commits on Jun 16, 2019

• now working with Vina; left to include parsing results

  aretasg

  committed
  b701065

  Copy full SHA for b701065

Commits on Apr 17, 2019

• created energy minimization file

  aretasg

  committed
  3322922

  Copy full SHA for 3322922

Commits on Jan 31, 2019

• started redesigning usability of application

  aretasg

  committed
  6ceb7e8

  Copy full SHA for 6ceb7e8

Commits on Jan 27, 2019

• test

  aretasg

  committed
  e969ed6

  Copy full SHA for e969ed6

• test commit

  aretasg

  committed
  528ef46

  Copy full SHA for 528ef46

• DS_Store banished

  aretasg

  committed
  169a0a3

  Copy full SHA for 169a0a3

• test commit

  aretasg

  committed
  5e5a2e7

  Copy full SHA for 5e5a2e7

• fixed gitignore

  

  Aretas

  authored and

  Aretas

  committed
  76ae9de

  Copy full SHA for 76ae9de

• support for amber18 (parmchck to parmchck2); renamed some folders; cleaned up code; sys.exit() now exits with 0

  

  Aretas

  authored and

  Aretas

  committed
  7f80c15

  Copy full SHA for 7f80c15

Commits on May 6, 2018

• readme

  aretasg

  committed
  4e3279c

  Copy full SHA for 4e3279c

Commits on Apr 25, 2018

• readme, bash script echo commands, python version for pip installation

  aretasg

  committed
  f2b36d8

  Copy full SHA for f2b36d8

• results generator in csv, additional failsafe switches, readme

  aretasg

  committed
  0e8f8d1

  Copy full SHA for 0e8f8d1

Commits on Apr 9, 2018

• Rename EMM.py to emm.py

  aretasg

  authored
  f56f33d

  Copy full SHA for f56f33d

• readme, cli arg parsing

  aretasg

  committed
  a92f0ea

  Copy full SHA for a92f0ea

Commits on Apr 6, 2018

• comments, directory changes if no amber present, readme

  aretasg

  committed
  acc3800

  Copy full SHA for acc3800

Commits on Apr 5, 2018

• readme, verbose flag, help section

  aretasg

  committed
  c761eb6

  Copy full SHA for c761eb6

Commits on Apr 3, 2018

• readme

  aretasg

  committed
  9b99007

  Copy full SHA for 9b99007

• gitignore

  aretasg

  committed
  924543c

  Copy full SHA for 924543c

• Merge pull request #1 from aretas2/add-license-1

  Show description for a3ec0f6
  aretasg

  authored
  a3ec0f6

  Copy full SHA for a3ec0f6

• licence

  aretasg

  authored
  f0fca6e

  Copy full SHA for f0fca6e

• init repo

  aretasg

  committed
  f7bfd3e

  Copy full SHA for f7bfd3e