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connorcoley / rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling
MIT License
154 stars 53 forks source link

Te patch #27

Closed itai-levin closed 3 years ago

itai-levin commented 3 years ago

Modified template extraction to improve identification of chiral centers + added test cases

ljn917 commented 3 years ago

@itai-levin Could you please split the stylish changes and the actual patch into different commits? It would make me a lot easier to track what the actual changes are. Thanks in advance.

thomasstruble commented 3 years ago

Could you also indicate the version of rdkit you developed with?

itai-levin commented 3 years ago

Could you also indicate the version of rdkit you developed with?

I tested using versions 2017.09.1, 2018.09.1, 2019.03.4, 2020.03.2, because I wasn't sure if the issues I was seeing were specific to one version, and I wasn't sure which version had been used to developed rdchiral. If there is a preferred rdkit version that you have been using, I can use that

ljn917 commented 3 years ago

FYI, the README.md says RDKit (version >= 2019).

On Thu, Jul 1, 2021, 08:03 itai-levin @.***> wrote:

Could you also indicate the version of rdkit you developed with?

I tested using versions 2017.09.1, 2018.09.1, 2019.03.4, 2020.03.2, because I wasn't sure if the issues I was seeing were specific to one version, and I wasn't sure which version had been used to developed rdchiral. If there is a preferred rdkit version that you have been using, I can use that

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itai-levin commented 3 years ago

I'll close this request to open a new one without all of the formatting edits