Jp bergsma add bio fields #395
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…omolecules within OPTIMADE
JPBergsma
commented
Dec 24, 2021
JPBergsma
commented
Dec 24, 2021
| monomer_type | ||
| ~~~~~~~~~~~~ | ||
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| - **Description**: A list of strings each describing the type of monomer to which an atom belongs. |
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Do we want to allow an atom to belong to multiple monomer types? For example, you could make a benzene monomer group which is in turn part of a styrene monomer?
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It seems most people prefer the other approach, so I am closing this one. |
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After the discussion in issue #389 I have created this suggestion to incorporate biomolecular data in OPTIMADE.
The change here describes the first option mentioned in issue #389 and is in my opinion the simplest way to include this data in OPTIMADE, but not necessarily the most elegant. The fields match directly to the corresponding fields in the PDB format.
If I have enough time I will also create a second draft PR in which I will describe a second more hierarchical way to include this data.
As these fields will not be used by most OPTIMADE providers I have placed them in an appendix.