Files
rdkit/Code/GraphMol/MarvinParse/test_data/Sgroup_MUL_ParentInMiddle.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

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MJ221900
17 16 0 0 0 0 0 0 0 0999 V2000
-1.1535 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 3.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 3.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 3.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 2.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 3.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 3.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 3.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 3.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
5 11 1 0 0 0 0
6 13 1 0 0 0 0
1 7 1 0 0 0 0
7 3 1 0 0 0 0
7 4 1 0 0 0 0
8 10 1 0 0 0 0
8 9 2 0 0 0 0
10 12 1 0 0 0 0
10 11 1 0 0 0 0
13 15 1 0 0 0 0
13 14 2 0 0 0 0
15 17 1 0 0 0 0
15 16 1 0 0 0 0
16 1 1 0 0 0 0
4 8 1 0 0 0 0
M STY 1 1 MUL
M SAL 1 15 1 2 3 4 7 8 9 10 11 12 13 14 15 16 17
M SPA 1 5 1 2 3 4 7
M SMT 1 3
M SBL 1 2 15 14
M END