#171 chebi_complete.sdf has multiple newlines between properties

[Ola Spjuth]

The latest chebi_complete.sdf has two newlines after the SMILES property on molecule 3309
Since SDF is a legacy format where newline actually means something, we suggest to implement a quality control on the generated SDF to check for these occurrences before future releases.

Here is the faulty entry (last long property omitted):

ChEBI

19 19 0 0 0 0 0 0 0 0 8 V2000
13.7932 -7.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7932 -8.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6413 -6.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6413 -9.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4895 -7.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4895 -8.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6413 -5.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6413 -10.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3377 -6.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3377 -9.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1859 -8.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0820 -7.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9467 -9.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0227 -6.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1754 -7.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5180 -6.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7087 -7.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0894 -7.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5180 -5.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
13 2 1 0 0 0 0
14 1 1 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
M STY 1 1 SRU
M SLB 1 1 1
M SCN 1 1 HT
M SAL 1 5 14 15 16 17 19
M SDI 1 4 14.4020 -7.8406 14.4020 -6.5740
M SDI 1 4 19.4054 -6.6500 19.4054 -7.9166
M SMT 1 n
M END
> <ChEBI ID>
CHEBI:17976

> <ChEBI Name>
ubiquinols

> <Secondary ChEBI ID>
CHEBI:9851
CHEBI:27182
CHEBI:15278

> <SMILES>
[H]C\C(C)=C\CC1=C(C)C(O)=C(OC)C(OC)=C1O

> <InChI>
InChI=1/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3

> <InChIKey>
InChIKey=TVLSKGDBUQMDPR-UHFFFAOYAR

> <Formulae>
C14H20O4(C5H8)n

> <Charge>
0

> <Mass>
252.30620

> <Synonyms>
CoQH2
QH(2)
QH2
Ubiquinol
coenzymes QH2
reduced ubiquinone
ubiquinol

> <CAS Registry Numbers>
56275-39-9

> <IntEnz Database Links>
EC 1.1.5.2
EC 1.3.5.1
EC 1.5.5.1
EC 1.6.5.3

> <KEGG COMPOUND Database Links>
C00390

> <PubChem Database Links>
8143934

> <Reactome Database Links>
REACT_6169
REACT_6300
REACT_6310
REACT_6360
REACT_669

[Ola Spjuth]

We have resolved the issue in Bioclipse, see http://pele.farmbio.uu.se/cgi-bin/bugzilla/show_bug.cgi?id=1374. This means that Bioclipse can now read these files, and will also output a warning to the log if incorrect patterns are found.