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**As a** researcher
**I want** structures to be stored in kekulized form with implicit Hydrogens
**So that** the structures returned by the API will be usable in all chemical toolkits and not be blo…
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Frame and atomic properties where added in #97, and used in #102 for the 'is_hetatm' property in the PDB format.
But they could be used for more formats: every time there is an information in the f…
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https://github.com/cheminfo/cheminfo-types/blob/e4bd7ebcdf10e9b3a973f7661dfba36e9580d584/src/spectra/core/MolecularAssignment.ts#L2-L5
@kjappelbaum We need to find a way to mark atoms in a molecul…
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**Steps to reproduce:**
1. Execute 'render' method with the following arguments:
struct:
[struct.txt](https://github.com/epam/Indigo/files/6122296/struct.txt)
options:
{
"smart-layout": true…
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[R_pseudoatom_ketcher.zip](https://github.com/epam/Indigo/files/6211305/R_pseudoatom_ketcher.zip)
Steps to reproduce:
1. Call "convert" endpoint with output_format = "chemical/x-chemaxon-cxsmile…
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**As a** researcher
**I want** the application to automatically generate 2D coordinates for me if the structure I provide doesn't specify coordinates or has 3D coordinates
**So that** stored structure…
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migrated:
To alleviate the administrative complexity of dumping and restoring the
pg_largeobject table, which is a system-wide table, and not a
database-specific table, it might be better to see if w…
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It is not uncommon for multiple inputs/components to result in the formation of an active catalyst complex in a reaction. It could be useful to allow users to specify what this complex is (e.g., by Mo…
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@vcanogil suggested that we should also support a *.mol file.
Links to the detailed file specification are below, but this should be *very* easy I think, because we already support a *.sdf file.
…
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**Summary**
Add new namespace "elements" with tables/maps and functions accessing them for a variety of mappings related to chemical elements and their properties like atomic number, atomic mass, c…