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Commits on Feb 28, 2022

• improving hydrogen addition

  danielzaidman

  committed
  d53ed49

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• fix smile string input

  danielzaidman

  committed
  78cb688

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Commits on Feb 15, 2022

• Merge pull request #8 from allbegray/master

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  LondonLab

  authored
  3cdc2f8

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• Slum Job Template typo fix

  pharmcadd-hong

  committed
  8ccbb9f

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• Add SLURM to scheduling engine description

  pharmcadd-hong

  committed
  4773e0e

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• feedback https://github.com/LondonLab/PRsettaC/pull/7

  pharmcadd-hong

  committed
  ea0d2da

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Commits on Feb 14, 2022

• adding a pot-processing sub-clustering script

  LondonLab

  committed
  04fa8d9

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• removing redundant import line

  LondonLab

  committed
  926f016

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Commits on Feb 11, 2022

• fixed error message

  pharmcadd-hong

  committed
  8c9ec69

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• Add Slum "--mem-per-cpu" option

  pharmcadd-hong

  committed
  83dfa1b

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• Slum "--cpus-per-task" option dynamically processed based on batch size

  pharmcadd-hong

  committed
  7839dfa

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• Implement a "Slurm Workload Manager" cluster

  pharmcadd-hong

  committed
  4c06841

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Commits on Jan 3, 2022

• small changes to resolve some small problems

  danielzaidman

  committed
  3e28f7e

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Commits on Mar 15, 2021

• fix clustering with coordinates below -100

  danielzaidman

  committed
  460eb36

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Commits on Feb 5, 2021

• small corrections

  danielzaidman

  committed
  9cc9e11

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Commits on Nov 10, 2020

• change error handling

  danielzaidman

  committed
  9943dbd

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Commits on Oct 29, 2020

• fix error handling

  danielzaidman

  committed
  7f727b1

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Commits on Oct 19, 2020

• add handling of an empty line at the end of the .smi file

  danielzaidman

  committed
  24894a1

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• Merge pull request #1 from LondonLab/abstract-cluster

  Show description for 4c62464
  LondonLab

  authored
  4c62464

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• Merge branch 'master' into abstract-cluster

  LondonLab

  authored
  b1986e0

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Commits on Oct 18, 2020

• small changes

  danielzaidman

  committed
  3e13b9f

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Commits on Oct 14, 2020

• Implement Sun Grid Engine/Open Grid Engine support

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  Limsande

  committed
  d209355

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• Added functions for PBS in PBS subclass, added to __init__.py aswell and renamed cluster_pbs to PBS.

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  sahikat

  authored and

  Limsande

  committed
  bc068ca

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• [WIP] Add abstraction layer for cluster

  Show description for e3a3474
  Limsande

  committed
  e3a3474

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Commits on Oct 1, 2020

• add an error for lack of chain for the ligand in a pdb file

  

  Daniel Zaidman

  committed
  cd7c5d6

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Commits on Sep 29, 2020

• small change to protac_lib

  

  Daniel Zaidman

  committed
  6a2fe55

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Commits on Sep 6, 2020

• Create LICENSE

  Show description for fb8593f
  danielzaidman

  authored
  fb8593f

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Commits on Sep 3, 2020

• fixing an error message

  danielzaidman

  committed
  d6c6fb0

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• change an error message

  danielzaidman

  committed
  9690e1a

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Commits on Aug 23, 2020

• fix 0 histogram problem

  danielzaidman

  committed
  f076b67

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• adding a chack for a valid anchor distance sampling

  danielzaidman

  committed
  b449f4c

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Commits on Aug 17, 2020

• Add handling rec.pdb and lig.sdf file names

  danielzaidman

  committed
  099db85

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Commits on Aug 4, 2020

• Fixing typo in the word threshold

  danielzaidman

  committed
  3d16181

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Commits on Aug 3, 2020

• Adding lines to the automatic results summary

  danielzaidman

  committed
  5b9eeab

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Commits on Aug 2, 2020

• Add full version for Rosetta to the README file

  danielzaidman

  committed
  568badc

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