ur-whitelab/exmol

Issues

• Update Citations

  #146 opened 8 months ago by whitead
  0

• Remove Langchain from package - just use OpenAI

  #144 opened 9 months ago by whitead
  0

• STONED implementation adds nitrogen

  #139 opened 9 months ago by TheGoldstone
  1

• Logic behind presence check in text_explain

  #140 opened a year ago by hshany
  0

• error while importing exmol

  #137 opened a year ago by metma99
  1

• Reproducibility and reliability of ECFP descriptors

  #136 opened a year ago by subercui
  3

• Descriptor attribution plot-- suptitle is lowercase

  #135 opened a year ago by geemi725
  0

• implement option for substructure_preserver in generated Examples space

  #134 opened a year ago by ChrisCollison
  0

• Switch to langchain

  #131 opened 2 years ago by whitead
  0

• `plot_descriptors()` occasionally throws a KekulizeException

  #132 opened 2 years ago by hgandhi2411
  2

• run_STONED couldn't generate SMILES after 30 minutes

  #121 opened 2 years ago by qcampbel
  3

• Custom Surrogate Models

  #109 opened 2 years ago by whitead
  1

• Exception when calling sample_space with preset='synspace'

  #129 opened 2 years ago by PatWalters
  4

• Update README

  #122 opened 2 years ago by whitead
  0

• sklearn pin versions on tutorials

  #126 opened 2 years ago by whitead
  1

• Replace Chemed with SmallWorld

  #123 opened 2 years ago by whitead
  1

• NLP code to get NLEs

  #111 opened 2 years ago by hgandhi2411
  1

• Object has no attribute '__code__'

  #116 opened 2 years ago by oiao
  5

• Aromatic Names

  #117 opened 2 years ago by whitead
  0

• Don't print anything for ECFP if functional group name is `None`

  #115 opened 2 years ago by whitead
  1

• Move from rdkit-pypi to rdkit

  #108 opened 2 years ago by whitead
  0

• ECFP plot is not returning svg

  #106 opened 2 years ago by whitead
  0

• Easier usage of explain

  #104 opened 2 years ago by whitead
  4

• Add table of contents

  #103 opened 2 years ago by whitead
  0

• molecule attribution depiction in README

  #102 opened 2 years ago by whitead
  1

• Output pngs from `plot_descriptors` for notebook display

  #92 opened 2 years ago by hgandhi2411
  1

• Add feature to use multiple base molecules for ECFP descriptors

  #90 opened 2 years ago by whitead
  2

• Sanitizing SMILES removes chirality information

  #94 opened 2 years ago by tianyu-lu
  2

• pypi figures

  #87 opened 2 years ago by whitead
  3

• The module 'exmol' has no attribute 'lime_explain'

  #91 opened 2 years ago by andresilvapimentel
  5

• Docs Improvements

  #85 opened 2 years ago by whitead
  0

• Add notebooks to docs

  #76 opened 2 years ago by whitead
  1

• BBB Example

  #80 opened 2 years ago by whitead
  1

• Simplify model notation

  #81 opened 2 years ago by whitead
  1

• Dataclass Print

  #77 opened 2 years ago by whitead
  1

• Add quiet mode

  #74 opened 2 years ago by whitead
  0

• Error while plotting counterfactuals using plot_cf()

  #72 opened 3 years ago by hgandhi2411
  6

• API Docs Misaligned

  #71 opened 3 years ago by whitead
  1

• SELFIES 2.0

  #59 opened 3 years ago by whitead
  0

• Replace [Nop] token with [nop] in solubility example

  #62 opened 3 years ago by geemi725
  3

• Paper CI

  #54 opened 3 years ago by whitead
  2

• num_samples consistency

  #66 opened 3 years ago by whitead
  0

• Error after installation

  #64 opened 3 years ago by PARODBE
  6

• CODEX Example

  #61 opened 3 years ago by whitead
  6

• Release 0.5.0 on pypi

  #58 opened 3 years ago by hadim
  2

• Add ["Nop"] token in solubility example

  #46 opened 3 years ago by geemi725
  0

• Improve README figs

  #48 opened 3 years ago by geemi725
  0

• Improve README

  #45 opened 3 years ago by whitead
  0

• rectify stoned randint

  #43 opened 3 years ago by navneeth3005
  1

• TypeError: object of type 'DatasetV1Adapter' has no len()

  #42 opened 3 years ago by suneelbvs
  1