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ENH: Extract more properties from the COSMO-RS workflow #60

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BvB93 opened this issue Oct 26, 2020 · 2 comments · Fixed by #63
Closed
4 tasks done

ENH: Extract more properties from the COSMO-RS workflow #60

BvB93 opened this issue Oct 26, 2020 · 2 comments · Fixed by #63
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BvB93 commented Oct 26, 2020 •
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@BvB93 BvB93 added the enhancement New feature or request label Oct 26, 2020
@BvB93 BvB93 self-assigned this Oct 26, 2020
@BvB93 BvB93 mentioned this issue Oct 26, 2020
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BvB93 commented Oct 26, 2020

The LogP property calculation has been implemented as of #61.

@BvB93 BvB93 mentioned this issue Oct 27, 2020
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@BvB93 BvB93 closed this as completed in #63 Oct 27, 2020
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BvB93 commented Oct 27, 2020

The pKa calculation has been implemented as of #63.

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Calculate the pKa when running the COSMO-RS workflow nlesc-nano/nano-CAT
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