3 Commits

Author SHA1 Message Date
Greg Landrum
09aa009f19 [v2 API] reaction parsers (#7138)
* basic approach to v2api

* does not work, backup commit

* well, that now compiles

* cleaner

* more cleanup and testing

* get the SWIG wrappers to build

* swig wrappers now build

* switch back to using references to default values

* adjust to new catch version

* move the implementation to v2 and call it from v1

* update the parameter object too

* move debugParse down

* a couple of review changes

* make v2 naming consistent with Python

* first pass at v2 for the ctab parsers

* move a the writing functionality to a different header

this is just an organizational thing at the moment; we still import the writers header in the parsers header so as to not break code

* do v2 of the tpl parser

* fix missing dependency

* Mol2 parser

* move over the XYZ parser

* switch over the PDB parsers too

* get mac and java builds working (hopefully)

* add v2 API for the reaction parsers

Fixes #7075

* v2 of the fileparser API about done

This cannot be completed until the CDXML changes are merged
2024-02-07 17:41:01 +01:00
Paolo Tosco
7d0d7df5f0 Fixes a number of issues flagged by clang (#3498)
* - fixes a number of issues flagged by clang

* - removed commented line
2020-10-15 15:03:34 +02:00
Greg Landrum
1a3ce773cf Molecule metadata in PNGs (#3316)
* reader stub. Navigates the file successfullly

* works

* works

* read out all metadata, not just ours

* first pass at reading out molecules

* support mol blocks too

* add python wrapper for parser

* add direct writer

* get rid of multiple definitions in PNParser.h

* update from code review

* robustification

* handle reading compressed metadata

* support compressing metadata too

* reorder arguments to make this more consistent

* add writers to python wrappers

* forgotten file

* add pickle support

* explicit zlib dependency

* get windows builds working
at least with conda boost+zlib

* switch to using boost::iostreams to do the compression/decompression

* switch to using a vector of string pairs to store the metadata

need this so that we can contain "duplicate" keys

* add metadata output to MolDraw2DCairo
still need python test

* add a python test

* initial work at reading/writing reactions from PNGs

refactor the ReactionParser.h header a bit

* cleanup debug messages

* reaction PNG support -> python

* ReactionPickler no longer includes all ProductTemplate props

* handle metadata at the MolDraw2D level
Currently only supported by MolDraw2DCairo, it's worth extending this to SVG too

* support reading multiple molecules from a png

* support multiple molecules from files and in python

* stop duplicating tags with multiple molecules

* update to get windll builds working
this change should be propagated to more cmakelists.txt files

* make sure the metadata ends up in the notebook

* make sure PNGs in the notebook also have metadata

efficiency improvements for some notebook bits (i.e stop going PNG->Image->PNG)

* no need to pretend that we might be using PIL anymore

* documentation

* update docs to show new functionality

* not sure why the doctests failed on linux

* still trying to diagnose those failures

* protect doctests in case python interpreters are being re-used

* switch tags

* the wrapped functions to read png data from files weren't working

* <sigh>... windows dlls
2020-08-25 07:51:18 +02:00