Then I can do this:
extern "C" char *MolGetSVG(CROMol i, unsigned int w, unsigned int h,
const char *legend, const char *params) {
// SVG routines need an RWMol since they change the
// molecule as they prepare it for drawing. We don't
// want a plain SQL function (mol_to_svg) to have
// unexpected side effects, so take a copy and render
// (and change) that.
* const ROMol *input_mol = (ROMol *)i;*
RWMol input_copy = *input_mol;
RWMol *im = &input_copy;
...
and that does not crash the database and my InChI keys are no longer
changing (rarely, but happens), depending on whether I call mol_to_svg()
or not.
I will run with this for a while. If it is stable I will make a pull request.
Cheers -- Jan On 2018-11-15 18:33, Jan Holst Jensen wrote:
Hi,I have an issue with the cartridge - mol_to_svg() changes the input molecule so I want to make MolGetSVG() to work on a copy of the input molecule instead.In Code/PgSQL/rdkit/adapter.cpp: extern "C" char *MolGetSVG(CROMol i, unsigned int w, unsigned int h, const char *legend, const char *params) { // This is the original code that makes a read-write // "im" that is passed to the drawing routines where // it gets changed. RWMol *im = (RWMol *)i; // SVG routines need an RWMol since they change the // molecule as they prepare it for drawing. We don't // want a plain SQL function (mol_to_svg) to have // unexpected side effects, so take a copy and render // (and change) that instead. RWMol *input_mol = (RWMol *)i; RWMol input_copy = *input_mol; RWMol *im = &input_copy; ...My construction of the "input_copy" object is obviously wrong, 'cause the database crashes. What is the correct way of copying an RWMol object ?Cheers-- Jan
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