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.../tests/rendering/ref/mac/smarts/0263.png | Bin 14555 -> 21173 bytes .../tests/rendering/ref/mac/smarts/0263.svg | 44 +- 527 files changed, 5628 insertions(+), 5625 deletions(-) diff --git a/api/tests/integration/ref/basic/mac/allenes.py.out b/api/tests/integration/ref/basic/mac/allenes.py.out index db672e67e2..b0c76f48ef 100644 --- a/api/tests/integration/ref/basic/mac/allenes.py.out +++ b/api/tests/integration/ref/basic/mac/allenes.py.out @@ -7,13 +7,13 @@ Molecules set: molecules/allenes/allenes.smi -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 2 4 2 0 0 0 0 @@ -41,13 +41,13 @@ M END -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.8000 -1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 1.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.3856 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 -0.8660 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 2 4 2 0 0 0 0 @@ -75,19 +75,19 @@ M END -INDIGO-01000000002D 13 12 0 0 1 0 0 0 0 0999 V2000 - -5.5426 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9282 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1569 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1569 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 @@ -128,11 +128,11 @@ Molecules set: ../../../../../data/molecules/allenes/all-allenes.sdf -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 6 0 0 0 3 5 1 6 0 0 0 @@ -156,11 +156,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 4 1 1 0 0 0 3 5 1 1 0 0 0 @@ -184,11 +184,11 @@ M END -INDIGO-01000000002D 5 4 0 0 0 0 0 0 0 0999 V2000 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 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0 0 0 0 0 0 0 0 - 8.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8000 2.7713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 @@ -1328,13 +1328,13 @@ Molecules set: molecules/allenes/allenes-angle.mol -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 1.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 @@ -1363,13 +1363,13 @@ Molecules set: molecules/allenes/no-coord.mol -INDIGO-01000000002D 7 6 0 0 0 0 0 0 0 0999 V2000 - 2.7713 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3856 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3856 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7713 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1569 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1569 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 diff --git a/api/tests/integration/tests/layout/ref/mac/macrocycles.sdf b/api/tests/integration/tests/layout/ref/mac/macrocycles.sdf index 67effa21ef..df808183a6 100644 --- a/api/tests/integration/tests/layout/ref/mac/macrocycles.sdf +++ b/api/tests/integration/tests/layout/ref/mac/macrocycles.sdf @@ -31,8 +31,8 @@ M V30 23 C -4.85828 -5.5853 0.0 0 M V30 24 O -3.6768 -5.21161 0.0 0 M V30 25 O -3.53876 -0.834171 0.0 0 M V30 26 C 0.755299 0.655381 0.0 0 -M V30 27 C 1.70052 0.328963 0.0 0 -M V30 28 O 1.89045 -0.652835 0.0 0 +M V30 27 C 1.70052 0.328964 0.0 0 +M V30 28 O 1.89045 -0.652834 0.0 0 M V30 29 O -0.677928 -4.51021 0.0 0 M V30 END ATOM M V30 BEGIN BOND @@ -558,14 +558,14 @@ $$$$ 0.0000 0.0000 0.0000 O 0 0 0 0 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0 + 4.7962 7.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 diff --git a/api/tests/integration/tests/layout/ref/mac/selective_layout.sdf b/api/tests/integration/tests/layout/ref/mac/selective_layout.sdf index f9f132e2f7..cc88b2c68b 100644 --- a/api/tests/integration/tests/layout/ref/mac/selective_layout.sdf +++ b/api/tests/integration/tests/layout/ref/mac/selective_layout.sdf @@ -2,75 +2,75 @@ -INDIGO-01000000002D 69 77 0 0 0 0 0 0 0 0999 V2000 - 10.6903 18.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5471 17.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5471 16.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6903 15.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8335 16.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8335 17.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1194 14.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1197 16.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1197 17.8349 0.0000 C 0 0 0 0 0 0 0 0 0 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