Release 2024.8.1

Release Notes

Re-structured the data_source package.

Added the following computer-assisted chemical synthesis data sources:

• Chemical Reactions:
  • United States Patent and Trademark Office (USPTO):
    • USPTO (1976 to 2013) RSMI by (20121009, Lowe, D.M.)
    • USPTO (50k) by (20141226, Schneider, N. et al.)
    • USPTO (1976 to 2016) CML by (20121009, Lowe, D.M.)
    • USPTO (1976 to 2016) RSMI by (20121009, Lowe, D.M.)
    • USPTO (50k) by (20160905, Liu, B. et al.)
    • USPTO (LEF) by (20181221, Bradshaw, J. et al.)
    • USPTO (Mech 31k) by (20240810, Chen, S. et al.)

Modified the following computer-assisted chemical synthesis data sources:

• Chemical Compounds:
  • Miscellaneous
• Chemical Reactions:
  • Miscellaneous:
    • ORDerly by (20240422, Wigh, D.S. et al.)

Release 2024.7.4

Release Notes

Final release for the month of July.

Added the following computer-assisted chemical synthesis data sources:

• Chemical Reactions:
  • United States Patent and Trademark Office (USPTO):
    • USPTO (1976-2016) by (20210407, Schwaller, P. et al.)
    • USPTO (1976-2016) by (20240313, Chen, S. et al.)
    • USPTO (50k) by (20240313, Chen, S. et al.)
  • Miscellaneous:
    • (20211102, Lin, A. et al.)
    • (20240422, Wigh, D.S. et al.)

Removed the following computer-assisted chemical synthesis data sources:

• Chemical Compounds:
  • Miscellaneous:
    • (20190701, Button, A. et al.)

Modified the following computer-assisted chemical synthesis data sources:

• Chemical Compounds:
  • Miscellaneous:
    • (20180421, Avramova, S. et al.)
• Chemical Reactions:
  • Miscellaneous:
    • (20200508, Grambow, C.A. et al.)
    • (20220718, Spiekermann, K. et al.)

Release 2024.7.3

Release Notes

Fix the initial release so the 'setup.cfg' file references the correct version. Supports the following computer-assisted chemical synthesis data sources:

• Chemical Compounds:

  • ChEMBL
  • ZINC20
  • Miscellaneous Chemical Compound Data Sources

• Chemical Reactions:

  • United States Patent and Trademark Office (USPTO)
  • Open Reaction Database (ORD)
  • Chemical Reaction Database (CRD)
  • Rhea
  • Miscellaneous Chemical Reaction Data Sources

• Chemical Reaction Rules:

  • RetroRules
  • Miscellaneous Chemical Reaction Rule Data Sources

Release 2024.7.2

Release Notes

Fix the initial release to reference the correct commit. Supports the following computer-assisted chemical synthesis data sources:

• Chemical Compounds:

  • ChEMBL
  • ZINC20
  • Miscellaneous Chemical Compound Data Sources

• Chemical Reactions:

  • United States Patent and Trademark Office (USPTO)
  • Open Reaction Database (ORD)
  • Chemical Reaction Database (CRD)
  • Rhea
  • Miscellaneous Chemical Reaction Data Sources

• Chemical Reaction Rules:

  • RetroRules
  • Miscellaneous Chemical Reaction Rule Data Sources

Release 2024.7.1

Release Notes

The initial release. Supports the following computer-assisted chemical synthesis data sources:

• Chemical Compounds:

  • ChEMBL
  • ZINC20
  • Miscellaneous Chemical Compound Data Sources

• Chemical Reactions:

  • United States Patent and Trademark Office (USPTO)
  • Open Reaction Database (ORD)
  • Chemical Reaction Database (CRD)
  • Rhea
  • Miscellaneous Chemical Reaction Data Sources

• Chemical Reaction Rules:

  • RetroRules
  • Miscellaneous Chemical Reaction Rule Data Sources