6 Commits

Author SHA1 Message Date
Jackson Burns
6426df8ef1 update references to GetSSSR with correct return type (#9121) 2026-02-19 05:50:22 +01:00
Greg Landrum
80b3eeb695 Fixes #5812 (#5820)
* Fixes #5812
switch to using myst and do a bunch of cleanup

* pull myst-parser from conda-forge

* bring in jupyter too
2022-12-03 05:50:50 +01:00
Brian Kelley
7830ce58e4 Update GettingStartedInC++.md (#5483) 2022-08-03 04:45:11 +02:00
David Cosgrove
6d1266615b Updatecppdocs (#3039)
* Updated CMakeLists.txx

* Updated all examples, extended some.

* Added info about highlighting atoms.

* Added info about annotation to python getting started.

* Minor tweaks.

* Minor tweaks.  Can only examine the rst in GitHub.

* Minor tweaks.  Can only examine the rst in GitHub.

* get doctests working

* update an example image

* Include the GettingStartedInC++ doc in the standard docs build

* move the C++ docs after the python docs

* update backwards incompatible changes doc

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
Co-authored-by: greg landrum <greg.landrum@gmail.com>
2020-03-27 14:19:17 +01:00
Greg Landrum
d15efc1ac9 Make the defaults for some functions less error prone. (#1690)
* auto generate coords in mol block writer if includeChirality = True

* default to include chirality when writing mol blocks/files

* make isomeric smiles the default; note that not all tests are passing at the moment

* update a reaction test

* update expected cartridge search results
at this point all python, c++, and cartridge tests pass

* docs

* update incompatibility docs

* update doctests

* these now build

* minor example update

* update expected c++

* typo

* make allowCXSMILES=true the default

* add auto perception of chirality when reading 3D structures from mol blocks

* explain changes in release notes

* further doc update
2017-12-22 08:09:36 -05:00
David Cosgrove
fcc2e226ff Get started c++ (#1285)
* Start of GettingStartedInC++ documentation.

* Changed GettingStartedInC++ from rst to markdown format. Added some more text.

* Added Working with Molecules to GettingStartedInC++

* Expanded on behaviour of Kekulize wrt clearing aromatic flags on atoms and bonds.

* Added section Modifying Molecules.

* More plodding progress.

* A load more documentation.

* Undid change to global CMakeLists.txt

* Minor editing of docs.

* Changed examples so they use RDBASE to find test data rather than relative
path.

* Fixed use of -std=c++ in CMakeLists.txt. Extra waffling about memory.

* Modifications to examples and documentation as requested.

* Couple of minor changes.

* Change to example11.cpp and associated text in docs.
2017-03-30 04:50:53 +02:00