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openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database
https://cmiles.readthedocs.io
MIT License
23 stars 7 forks source link

Update test files for RDKit 2020.09.1 #47

Closed mattwthompson closed 3 years ago

mattwthompson commented 3 years ago

Description

This follows the checklist in #46 for the recent release of RDKit (2020.09.1), which was released at some point in the past few days (but neither in September nor before #44, strangely)

mattwthompson commented 3 years ago

Here is the only file I seem to have detected a difference in

(cmiles-rdkit-2020.09.1) [reference] diff drug_bank_mapped_smi_rd_2020.03.6.smi drug_bank_mapped_smi_rd_2020.09.1.smi
< [O:1]([C@@:7]1([H:19])[C@@:8]([O:2][H:14])([H:20])[C@:11]([O:5][H:17])([H:23])[C@@:10]([O:4][H:16])([H:22])[C@:12]([O:6][H:18])([H:24])[C@@:9]1([O:3][H:15])[H:21])[H:13] scyllo-inositol
---
> [O:1]([C@:7]1([H:19])[C@:8]([O:2][H:14])([H:20])[C@@:10]([O:4][H:16])([H:22])[C@:12]([O:6][H:18])([H:24])[C@@:11]([O:5][H:17])([H:23])[C@:9]1([O:3][H:15])[H:21])[H:13] scyllo-inositol
mattwthompson commented 3 years ago

Thanks @j-wags!