Files
rdkit/Code/GraphMol/MarvinParse/test_data/MultipleSgroup.mrv.expected.sdf
Jonathan Bisson 56170a455d Add support for Marvin files (#6575)
* Add support for Marvin files

* And MRV lib to the Java wrapper

* And MRV lib to the Java wrapper

* Removed use of void * in MarvinParser.cpp and MarvinParser.h

* Changes as per code review from Greg

* Changes for PR review - many virtual methods

* changes as per Jonathan's comments

* some suggested changes

* PR review changes and fixed unit tests

* after merge, changes to make it run

* More PR review changes

* removed unneeded std::move()s · rdkit/rdkit@b4b8b9a · GitHub

* More PR review changes

* fix a compile error

* more defensive programming

* reorder

* final? PR review updates

* Erata

---------

Co-authored-by: Tad Hurst <tad.hurst@collaborativedrug.com>
Co-authored-by: greg landrum <greg.landrum@gmail.com>
Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>
2023-09-01 04:50:34 +02:00

269 lines
8.1 KiB
Plaintext

RDKit 2D
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M V30 BEGIN ATOM
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M V30 BEGIN BOND
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M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 MUL 0 -
M V30 ATOMS=(94 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 2-
M V30 4 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 4-
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M V30 XBONDS=(2 74 75) -
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M V30 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47) -
M V30 MULT=2
M V30 END SGROUP
M V30 END CTAB
M END