sustainable-processes/ORDerly

Issues

• Fix condition prediction tests

  #167 opened 6 months ago by dswigh
  0

• keep track of df index

  #142 opened 6 months ago by dswigh
  1

• add pytest-parallel

  #83 opened a year ago by dswigh
  1

• Sweep: Keep track of index of reactions in dataframe

  #148 opened 2 years ago by marcosfelt
  10

• Add a script to download the premade splits

  #50 opened 2 years ago by Joearrowsmith
  0

• scraping of the paper text and parsing / keyword searching on this text

  #59 opened 2 years ago by Joearrowsmith
  1

• Go through "publishing research code" checklist

  #91 opened 2 years ago by dswigh
  0

• Extraction failing with trust labelling

  #115 opened 2 years ago by marcosfelt
  0

• Update onehotencoder

  #130 opened 2 years ago by marcosfelt
  1

• Create CLI to download ORD datasets from figshare

  #141 opened 2 years ago by marcosfelt
  0

• Only test remove_inconsistent_yields once

  #136 opened 2 years ago by dswigh
  0

• Set up experiment code for condition prediction

  #103 opened 2 years ago by marcosfelt
  0

• Ensure test set is independent of train set

  #114 opened 2 years ago by marcosfelt
  0

• Mypy not working with Makefile

  #113 opened 2 years ago by marcosfelt
  0

• Create callback for tracking training throughput

  #106 opened 2 years ago by marcosfelt
  0

• Add weights and biases

  #102 opened 2 years ago by marcosfelt
  0

• Refactor and test condition prediction code

  #99 opened 2 years ago by marcosfelt
  0

• Enable on-the-fly fingeprrint generation

  #96 opened 2 years ago by marcosfelt
  0

• Add arg to not include the single cleaned USPTO ORD file

  #51 opened 2 years ago by dswigh
  1

• Identification of catalysts

  #92 opened 2 years ago by dswigh
  0

• Leading spaces - not a problem

  #90 opened 2 years ago by dswigh
  0

• Add test case with ice or ice water

  #89 opened 2 years ago by dswigh
  0

• Missing yields should always be NaN (never None)

  #76 opened 2 years ago by dswigh
  1

• UnknownTimezoneWarning: tzname O

  #81 opened 2 years ago by dswigh
  1

• Double check that UCB solvents were included in solvents list

  #55 opened 2 years ago by dswigh
  3

• Expand testing

  #82 opened 2 years ago by dswigh
  0

• Check for solvents in agents_list (using solvents set) at the very end

  #79 opened 2 years ago by dswigh
  1

• Update logic for removing reactions with unresolvable names

  #78 opened 2 years ago by dswigh
  1

• Update duplicate molecules in rxn logic

  #77 opened 2 years ago by dswigh
  1

• When there are no agents, agent_0 becomes ‘’ (an empty string) rather than None

  #75 opened 2 years ago by dswigh
  1

• If there's ice in reaction, Temp=0C

  #74 opened 2 years ago by dswigh
  1

• Set num_reag = -1 will result in no filtering

  #68 opened 2 years ago by dswigh
  1

• agents less solvents

  #58 opened 2 years ago by Joearrowsmith
  0

• add test to check the defaults molecule replacement list values are canonicale

  #45 opened 2 years ago by Joearrowsmith
  0

• Combine ions to salt

  #73 opened 2 years ago by dswigh
  1

• Distinguish between solvent and acid/base

  #80 opened 2 years ago by dswigh
  0

• Check only single step reactions being extracted

  #64 opened 2 years ago by dswigh
  1

• None should not be observed before data

  #70 opened 2 years ago by Joearrowsmith
  3

• rename clean_data_path to be more clean it is the output path

  #69 opened 2 years ago by Joearrowsmith
  0

• MacOS CI is slow

  #65 opened 2 years ago by Joearrowsmith
  1

• write extraction and cleaning arguments to json

  #66 opened 2 years ago by Joearrowsmith
  1

• Make removal of non-SMILES names optional

  #57 opened 2 years ago by dswigh
  1

• Set up molecule_names_list as dict instead of list

  #56 opened 2 years ago by dswigh
  1

• all molecule names order is random

  #52 opened 2 years ago by Joearrowsmith
  2

• publish to pypi

  #49 opened 2 years ago by Joearrowsmith
  0

• setup read the docs

  #48 opened 2 years ago by Joearrowsmith
  0

• resolve nans and nones

  #47 opened 2 years ago by Joearrowsmith
  0

• make the download script python native

  #44 opened 2 years ago by Joearrowsmith
  1

• Add hard typing

  #39 opened 2 years ago by Joearrowsmith
  1

• Only move molecules with transition metals to front of the list of agents

  #37 opened 2 years ago by dswigh
  1