coleygroup/pyscreener

Issues

• [FEATURE]: integrate fpocket (or other pocket/cavity software) to locate candidate box(es)

  #48 opened a year ago by alperyilmaz
  0

• [JOSS review] Criptic error running example

  #22 opened 2 years ago by rvhonorato
  3

• bug in pyscreener-1.2.1

  #41 opened 2 years ago by likun1212
  1

• bug in pyscreener-1.2.1

  #42 opened 2 years ago by likun1212
  1

• potential bugs in run_pyscreener_distributed_example.batch

  #40 opened 2 years ago by likun1212
  3

• bug in pyscreener-1.2.0

  #38 opened 2 years ago by likun1212
  4

• [FEATURE]: retrieve files for given molecules

  #37 opened 2 years ago by davidegraff
  0

• handle errors during virtual screen?

  #35 opened 2 years ago by likun1212
  5

• [JOSS review] Example usage

  #23 opened 2 years ago by rvhonorato
  1

• [JOSS review] Community guidelines

  #24 opened 2 years ago by rvhonorato
  1

• [JOSS review] Installation instructions

  #21 opened 2 years ago by rvhonorato
  4

• [JOSS review] Functionality documentation - linting

  #25 opened 2 years ago by rvhonorato
  1

• Failed to install pdbfixer

  #19 opened 2 years ago by albertma-evotec
  2

• json.decoder.JSONDecodeError

  #29 opened 2 years ago by yangziyi1990
  2

• [JOSS review] Installation Instruction Simplification

  #26 opened 2 years ago by mikemhenry
  3

• How to cite Pyscreener?

  #20 opened 2 years ago by rafalbachorz
  1

• pdbfixer missing from requirements

  #16 opened 3 years ago by agamemnonc
  1

• Problem with ray (This function was not imported properly.)

  #9 opened 3 years ago by rafalbachorz
  13

• Question about running error

  #8 opened 3 years ago by rebirthjin
  4

• running time

  #7 opened 3 years ago by futianfan
  4

• Pool variable

  #5 opened 3 years ago by mehmettan
  2

• Error during docking

  #4 opened 3 years ago by futianfan
  1

• Examples about how to use the docking oracle.

  #3 opened 3 years ago by futianfan
  0