Python-Ref > Cheminformatics > OpenBabel > Substructure search
 
 

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Substructure search

How to find structures containing input structure.
Using pybel it is fairly simple to find specific substructures in a molecule. For queries, SMARTS strings are used, which are basically SMILES strings with additional possibilities for "wildcard" expressions.
Expand/Shrink
Zdroj: (babel7-1.py)
  1   import pybel
  2   
  3   # citric acid
  4   mol = pybel.readstring( "smi", "OC(=O)C(C(=O)O)(O)C(=O)O")
  5   # smarts to search for carboxylic acids
  6   smarts = pybel.Smarts( "C(=O)O")
  7   atom_indexes = smarts.findall( mol)
  8   print atom_indexes
stdout:
[(2, 3, 1), (5, 6, 7), (9, 10, 11)]
Doba běhu: 132.8 ms
In the following example we mark all carbon atoms of carboxylic groups as being of isotope 13.
Expand/Shrink
Zdroj: (babel7-2.py)
  1   import pybel
  2   
  3   # citric acid
  4   mol = pybel.readstring( "smi", "OC(=O)C(C(=O)O)(O)C(=O)O")
  5   # smarts to search for carboxylic acids
  6   smarts = pybel.Smarts( "C(=O)O")
  7   atom_indexes = smarts.findall( mol)
  8   # do something with the hits
  9   for match in atom_indexes:
 10     print "Match:",
 11     for idx in match:
 12       obatom = mol.OBMol.GetAtom( idx)
 13       print obatom.GetAtomicNum(),
 14       if obatom.GetAtomicNum() == 6:
 15         obatom.SetIsotope( 13)
 16     print
 17   
 18   print mol
stdout:
Match: 6 8 8
Match: 6 8 8
Match: 6 8 8
O[13C](=O)C([13C](=O)O)(O)[13C](=O)O	

Doba běhu: 142.5 ms
The following code shows some real-world example of using substructure search for process a list of molecules stored in a database dump.
Expand/Shrink
7	MUIPLRMGAXZWSQ-FSHFIPFOCP	CCN1C=NC2=C1N=CN=C2N	9-ethylpurin-6-amine
11	WSLDOOZREJYCGB-UHFFFAOYAL	C(CCl)Cl	1,2-dichloroethane
12	RDJUHLUBPADHNP-UHFFFAOYAO	C1=C(C=C(C(=C1O)O)O)O	benzene-1,2,3,5-tetrol
13	PBKONEOXTCPAFI-UHFFFAOYAE	C1=CC(=C(C=C1Cl)Cl)Cl	1,2,4-trichlorobenzene
19	GLDQAMYCGOIJDV-KZFATGLACE	C1=CC(=C(C(=C1)O)O)C(=O)O	2,3-dihydroxybenzoic acid
33	QSKPIOLLBIHNAC-UHFFFAOYAP	C(C=O)Cl	2-chloroacetaldehyde
34	SZIFAVKTNFCBPC-UHFFFAOYAF	C(CCl)O	2-chloroethanol
43	HWXBTNAVRSUOJR-AUDIXQRPCC	C(CC(=O)O)C(C(=O)O)O	2-hydroxypentanedioic acid
44	ROBFUDYVXSDBQM-SNMYEHAQCX	C(C(=O)[O-])(C(=O)[O-])O	2-hydroxypropanedioate
45	ROBFUDYVXSDBQM-AOTPWWKUCB	C(C(=O)O)(C(=O)O)O	2-hydroxypropanedioic acid
51	KPGXRSRHYNQIFN-AUDIXQRPCH	C(CC(=O)O)C(=O)C(=O)O	2-oxopentanedioic acid
58	TYEYBOSBBBHJIV-BRMMOCHJCF	CCC(=O)C(=O)O	2-oxobutanoic acid
63	PCEJMSIIDXUDSN-FZOZFQFYCY	CC(CC(C(=O)O)N)N	2,4-diaminopentanoic acid
66	RANCECPPZPIPNO-UHFFFAOYAZ	C1=CC(=C(C=C1Cl)O)Cl	2,5-dichlorophenol
71	FGSBNBBHOZHUBO-PSPNOWEWCB	C(CC(=O)C(=O)O)CC(=O)O	2-oxohexanedioic acid
72	YQUVCSBJEUQKSH-KZFATGLACZ	C1=CC(=C(C=C1C(=O)O)O)O	3,4-dihydroxybenzoic acid
75	PCXDJQZLDDHMGX-UHFFFAOYAJ	C(CN)C=O	3-aminopropanal
79	GZPHSAQLYPIAIN-UHFFFAOYAR	C1=CC(=CN=C1)C#N	pyridine-3-carbonitrile
93	RTGHRDFWYQHVFW-PSPNOWEWCT	C(CC(=O)O)C(=O)CC(=O)O	3-oxohexanedioic acid
96	WDJHALXBUFZDSR-BRMMOCHJCT	CC(=O)CC(=O)O	3-oxobutanoic acid
101	IAVREABSGIHHMO-UHFFFAOYAC	C1=CC(=CC(=C1)O)C=O	3-hydroxybenzaldehyde
102	OKVJCVWFVRATSG-UHFFFAOYAA	C1=CC(=CC(=C1)O)CO	3-(hydroxymethyl)phenol
107	XMIIGOLPHOKFCH-KZFATGLACR	C1=CC=C(C=C1)CCC(=O)O	3-phenylpropanoic acid
108	WGNUNYPERJMVRM-BGGKNDAXCI	C1=CC(=CN=C1)CC(=O)O	2-pyridin-3-ylacetic acid
118	DZQLQEYLEYWJIB-UHFFFAOYAT	C(CC=O)CN	4-aminobutanal
119	BTCSSZJGUNDROE-BRMMOCHJCO	C(CC(=O)O)CN	4-aminobutanoic acid
125	BVJSUAQZOZWCKN-UHFFFAOYAV	C1=CC(=CC=C1CO)O	4-(hydroxymethyl)phenol
126	RGHHSNMVTDWUBI-UHFFFAOYAN	C1=CC(=CC=C1C=O)O	4-hydroxybenzaldehyde
129	JGEGJYXHCFUMJF-UHFFFAOYAU	CC(C)CCC=O	4-methylpentanal
135	FJKROLUGYXJWQN-BGGKNDAXCM	C1=CC(=CC=C1C(=O)O)O	4-hydroxybenzoic acid
138	JJMDCOVWQOJGCB-QDQILVOLCV	C(CCN)CC(=O)O	5-aminopentanoic acid
167	KVDQMARGGBLIJM-UHFFFAOYAN	C1CN=C2C(=N1)C=NC=N2	6,7-dihydropteridine
173	GUAHPAJOXVYFON-XWKXFZRBCC	CC(C(=O)CCCCCC(=O)O)N	8-amino-7-oxononanoic acid
174	LYCAIKOWRPUZTN-UHFFFAOYAD	C(CO)O	ethane-1,2-diol
175	QTBSBXVTEAMEQO-KSORUIRRCC	CC(=O)[O-]	acetate
176	QTBSBXVTEAMEQO-TULZNQERCK	CC(=O)O	acetic acid
177	IKHGUXGNUITLKF-UHFFFAOYAB	CC=O	acetaldehyde
178	DLFVBJFMPXGRIB-ZZOWFUDICC	CC(=O)N	acetamide
179	ROWKJAVDOGWPAT-UHFFFAOYAD	CC(C(=O)C)O	3-hydroxybutan-2-one
180	CSCPPACGZOOCGX-UHFFFAOYAF	CC(=O)C	propan-2-one
186	LIPOUNRJVLNBCD-NUMVZRSTCM	CC(=O)OP(=O)(O)O	phosphono acetate
190	GFFGJBXGBJISGV-KOOMONESCC	C1=NC2=C(N1)C(=NC=N2)N	7H-purin-6-amine
196	WNLRTRBMVRJNCN-AUDIXQRPCS	C(CCC(=O)O)CC(=O)O	hexanedioic acid
199	QYPPJABKJHAVHS-UNXFWZPKCC	C(CCN=C(N)N)CN	2-(4-aminobutyl)guanidine
207	GFXYTQPNNXGICT-BGGKNDAXCZ	C(CC=O)CC(C(=O)O)N	2-amino-6-oxohexanoic acid
215	BCDGQXUMWHRQCB-UHFFFAOYAB	CC(=O)CN	1-aminopropan-2-one
219	SAUCHDKDCUROAO-QDQILVOLCN	CC(=O)C(C(=O)O)N	2-amino-3-oxobutanoic acid
222	QGZKDVFQNNGYKY-UHFFFAOYAF	N	azane
223	QGZKDVFQNNGYKY-YMUWUXIECQ	[NH4+]	azanium
226	FBVWYYILRHVALZ-UHFFFAOYAC	C(N)(O)P	amino-phosphanylmethanol
227	RWZYAGGXGHYGMB-BGGKNDAXCO	C1=CC=C(C(=C1)C(=O)O)N	2-aminobenzoic acid
229	SRBFZHDQGSBBOR-UHFFFAOYAW	C1C(C(C(C(O1)O)O)O)O	oxane-2,3,4,5-tetrol
233	DJHGAFSJWGLOIV-ZBNSPISCCM	O[As](=O)([O-])[O-]	hydrogen arsorate
234	DJHGAFSJWGLOIV-AHTNDGLTCQ	O[As](=O)(O)O	arsoric acid
239	UCMIRNVEIXFBKS-JSWHHWTPCS	C(CN)C(=O)O	3-aminopropanoic acid
240	HUMNYLRZRPPJDN-UHFFFAOYAE	C1=CC=C(C=C1)C=O	benzaldehyde
241	UHOVQNZJYSORNB-UHFFFAOYAH	C1=CC=CC=C1	benzene
242	WPYMKLBDIGXBTP-UJYIWYDQCH	C1=CC=C(C=C1)C(=O)[O-]	benzoate
243	WPYMKLBDIGXBTP-FZOZFQFYCI	C1=CC=C(C=C1)C(=O)O	benzoic acid
244	WVDDGKGOMKODPV-UHFFFAOYAH	C1=CC=C(C=C1)CO	phenylmethanol
254	YKOQAAJBYBTSBS-UHFFFAOYAC	C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O	3-phenylbenzene-1,2-diol
259	CPELXLSAUQHCOX-ZMJNGJBWCE	[Br-]	bromide
260	CPELXLSAUQHCOX-UHFFFAOYAZ	Br	hydrogen bromide
261	ZTQSAGDEMFDKMZ-UHFFFAOYAZ	CCCC=O	butanal
262	OWBTYPJTUOEWEK-UHFFFAOYAE	CC(C(C)O)O	butane-2,3-diol
263	LRHPLDYGYMQRHN-UHFFFAOYAS	CCCCO	butan-1-ol
264	FERIUCNNQQJTOY-JSWHHWTPCW	CCCC(=O)O	butanoic acid
266	JSHMCUNOMIZJDJ-ZDKSUBDRCB	CCCC(=O)OP(=O)(O)O	phosphono butanoate
271	BHPQYMZQTOCNFJ-UHFFFAOYAP	[Ca+2]	calcium(+2) cation
273	VHRGRCVQAFMJIZ-UHFFFAOYAX	C(CCN)CCN	pentane-1,5-diamine
276	KXDHJXZQYSOELW-GLLOPPQGCQ	C(=O)(N)[O-]	carbamate
277	KXDHJXZQYSOELW-TULZNQERCV	C(=O)(N)O	carbamic acid
278	FFQKYPRQEYGKAF-HUFPXAKNCL	C(=O)(N)OP(=O)(O)O	phosphono carbamate
280	CURLTUGMZLYLDI-UHFFFAOYAO	C(=O)=O	carbon dioxide
281	UGFAIRIUMAVXCW-UHFFFAOYAT	[C-]#[O+]	carbon monoxide
283	BDAGIHXWWSANSR-ASVDBMMWCU	C(=O)[O-]	formate
284	BDAGIHXWWSANSR-QEZKKOIZCL	C(=O)O	formic acid
285	NQRKYASMKDDGHT-ZURMFFRACM	C(C(=O)[O-])ON	2-aminooxyacetate
286	NQRKYASMKDDGHT-JLSKMEETCS	C(C(=O)O)ON	2-aminooxyacetic acid
289	YCIMNLLNPGFGHC-UHFFFAOYAA	C1=CC=C(C(=C1)O)O	benzene-1,2-diol
297	VNWKTOKETHGBQD-UHFFFAOYAM	C	methane
300	FOCAUTSVDIKZOP-JLSKMEETCI	C(C(=O)O)Cl	2-chloroacetic acid
301	AJPXTSMULZANCB-UHFFFAOYAV	C1=CC(=C(C=C1O)Cl)O	2-chlorobenzene-1,4-diol
307	KJPRLNWUNMBNBZ-UHFFFAOYAB	C1=CC=C(C=C1)C=CC=O	3-phenylprop-2-enal
308	OOCCDEMITAIZTP-UHFFFAOYAA	C1=CC=C(C=C1)C=CCO	3-phenylprop-2-en-1-ol
310	TXXHDPDFNKHHGW-AUDIXQRPCS	C(=CC(=O)O)C=CC(=O)O	hexa-2,4-dienedioic acid
312	VEXZGXHMUGYJMC-QOKNLKRHCF	[Cl-]	chloride
313	VEXZGXHMUGYJMC-UHFFFAOYAT	Cl	hydrogen chloride
323	ZYGHJZDHTFUPRJ-UHFFFAOYAC	C1=CC=C2C(=C1)C=CC(=O)O2	chromen-2-one
326	WTWBUQJHJGUZCY-UHFFFAOYAP	CC(C)C1=CC=C(C=C1)C=O	4-propan-2-ylbenzaldehyde
331	NGDLSXMSQYUVSJ-BGGKNDAXCN	CC(CC(CC(=O)O)N)N	3,5-diaminohexanoic acid
332	YOMSJEATGXXYPX-UHFFFAOYAD	COC1=C(C=CC(=C1)C=C)O	4-ethenyl-2-methoxyphenol
335	QWVGKYWNOKOFNN-UHFFFAOYAS	CC1=CC=CC=C1O	2-methylphenol
338	YGSDEFSMJLZEOE-BGGKNDAXCM	C1=CC=C(C(=C1)C(=O)O)O	2-hydroxybenzoic acid
340	PGSWEKYNAOWQDF-UHFFFAOYAB	CC1=C(C(=CC=C1)O)O	3-methylbenzene-1,2-diol
342	RLSSMJSEOOYNOY-UHFFFAOYAJ	CC1=CC(=CC=C1)O	3-methylphenol
354	HYVSZVZMTYIHKF-FLKJISBTCS	C(CC(=O)O)C=CC(=O)C(=O)O	2-oxohept-3-enedioic acid
356	TVMXDCGIABBOFY-UHFFFAOYAY	CCCCCCCC	octane
358	FAASBXNEOGMQHS-BGGKNDAXCC	CC(CC(=O)CC(=O)O)N	5-amino-3-oxohexanoic acid
359	QCDYQQDYXPDABM-UHFFFAOYAF	C1=C(C=C(C=C1O)O)O	benzene-1,3,5-triol
363	LYIIBVSRGJSHAV-UHFFFAOYAY	C(C=O)N	2-aminoacetaldehyde
364	PECYZEOJVXMISF-BRMMOCHJCT	C(C(C(=O)O)N)N	2,3-diaminopropanoic acid
371	YTIVTFGABIZHHX-AOTPWWKUCY	C(#CC(=O)O)C(=O)O	but-2-ynedioic acid
379	WWZKQHOCKIZLMA-BGGKNDAXCD	CCCCCCCC(=O)O	octanoic acid
385	WLJVNTCWHIRURA-PSPNOWEWCY	C(CCC(=O)O)CCC(=O)O	heptanedioic acid
389	AHLPHDHHMVZTML-FZOZFQFYCX	C(CC(C(=O)O)N)CN	2,5-diaminopentanoic acid
392	QKEWQOJCHPFEAF-BGGKNDAXCY	C(CC(CC(=O)O)N)CN	3,6-diaminohexanoic acid
397	ZOAMBXDOGPRZLP-QMLCPYSLCD	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	2-(1H-indol-3-yl)acetamide
398	FGLBSLMDCBOPQK-UHFFFAOYAM	CC(C)[N+](=O)[O-]	2-nitropropane
402	RWSOTUBLDIXVET-UHFFFAOYAJ	S	hydrogen sulfide
403	PLIKAWJENQZMHA-UHFFFAOYAD	C1=CC(=CC=C1N)O	4-aminophenol
412	MYKUKUCHPMASKF-UHFFFAOYAS	C1CC(NC1)C2=CN=CC=C2	3-pyrrolidin-2-ylpyridine
419	SOXXPQLIZIPMIZ-PSPNOWEWCB	C(C(=O)C=CC(=O)O)C(=O)O	4-oxohex-2-enedioic acid
424	CKLJMWTZIZZHCS-HJYFZBQUCZ	C(C(C(=O)O)N)C(=O)O	2-aminobutanedioic acid
428	XFNJVJPLKCPIBV-UHFFFAOYAG	C(CN)CN	propane-1,3-diamine
441	WHBMMWSBFZVSSR-BRMMOCHJCA	CC(CC(=O)O)O	3-hydroxybutanoic acid
447	LULAYUGMBFYYEX-BGGKNDAXCG	C1=CC(=CC(=C1)Cl)C(=O)O	3-chlorobenzoic acid
453	FBPFZTCFMRRESA-UHFFFAOYAI	C(C(C(C(C(CO)O)O)O)O)O	hexane-1,2,3,4,5,6-hexol
454	NUJGJRNETVAIRJ-UHFFFAOYAK	CCCCCCCC=O	octanal
460	LHGVFZTZFXWLCP-UHFFFAOYAI	COC1=CC=CC=C1O	2-methoxyphenol
469	OYIFNHCXNCRBQI-PSPNOWEWCJ	C(CC(C(=O)O)N)CC(=O)O	2-aminohexanedioic acid
470	OGNSCSPNOLGXSM-QDQILVOLCY	C(CN)C(C(=O)O)N	2,4-diaminobutanoic acid
484	QRZMXADUXZADTF-BRMMOCHJCQ	C1=C(NC=N1)N	3H-imidazol-4-amine
487	ZIYVHBGGAOATLY-AOTPWWKUCR	CC(C(=O)O)C(=O)O	2-methylpropanedioic acid
490	YEMKIGUKNDOZEG-NUMVZRSTCF	C(C=O)P(=O)(O)O	2-oxoethylphosphonic acid
502	YANFYYGANIYHGI-XLKFYZMLCW	C(CCNC(=O)N)CN	4-aminobutylurea
504	CAAMSDWKXXPUJR-JSWHHWTPCC	C1C(=O)NC=N1	3,5-dihydroimidazol-4-one
523	VHKNBDIQDAXGBL-FZOZFQFYCD	C(CC(=O)C(=O)O)C=O	2,5-dioxopentanoic acid
525	BJEPYKJPYRNKOW-HJYFZBQUCH	C(C(C(=O)O)O)C(=O)O	2-hydroxybutanedioic acid
527	NBBJYMSMWIIQGU-UHFFFAOYAZ	CCC=O	propanal
529	ASCFNMCAHFUBCO-VDBCHIHOCB	C(C(=O)O)OP(=O)(O)O	2-phosphonooxyacetic acid
533	SPVXKVOXSXTJOY-UHFFFAOYAF	[SeH2]	hydrogen selenide
540	XLJMAIOERFSOGZ-UHFFFAOYAT	C(#N)O	cyanic acid
541	BXRFQSNOROATLV-UHFFFAOYAO	C1=CC(=CC=C1C=O)[N+](=O)[O-]	4-nitrobenzaldehyde
545	GCPXMJHSNVMWNM-UHFFFAOYAA	O[As](O)O	arsorous acid
546	XUYJLQHKOGNDPB-VDBCHIHOCO	C(C(=O)O)P(=O)(O)O	2-phosphonoacetic acid
559	VCOFTLCIPLEZKE-PPMNOVJICR	C(CC=O)CN=C(N)N	2-(4-oxobutyl)guanidine
564	SLXKOJJOQWFEFD-FZOZFQFYCD	C(CCC(=O)O)CCN	6-aminohexanoic acid
567	DCNLOVYDMCVNRZ-GJDLCBJWAH	C1=CC=C(C=C1)[Hg]	phenylmercury
568	TXCDCPKCNAJMEE-UHFFFAOYAX	C1=CC=C2C(=C1)C3=CC=CC=C3O2	dibenzofuran
597	OPTASPLRGRRNAP-PTAWIYCUCW	C1=C(NC(=O)N=C1)N	4-amino-3H-pyrimidin-2-one
602	QNAYBMKLOCPYGJ-JSWHHWTPCH	CC(C(=O)O)N	2-aminopropanoic acid
611	WHUUTDBJXJRKMK-AUDIXQRPCX	C(CC(=O)O)C(C(=O)O)N	2-aminopentanedioic acid
612	JVTAAEKCZFNVCJ-JSWHHWTPCE	CC(C(=O)O)O	2-hydroxypropanoic acid
649	OIVLITBTBDPEFK-JYEHRPOACO	C1CNC(=O)NC1=O	1,3-diazinane-2,4-dione
650	QSJXEFYPDANLFS-UHFFFAOYAX	CC(=O)C(=O)C	butane-2,3-dione
652	KCEGBPIYGIWCDH-XWKXFZRBCL	CC(C(CCCCCC(=O)O)N)N	7,8-diaminononanoic acid
654	UCQFCFPECQILOL-JSWHHWTPCF	CCOP(=O)(O)OCC	diethyl hydrogen phosphate
660	VMUXSMXIQBNMGZ-UHFFFAOYAH	C1CC(=O)OC2=CC=CC=C21	chroman-2-one
663	VLYUGYAKYZETRF-JSGPKCTECC	C(CCC(=O)N)CC(CCS)S	6,8-bis-sulfanyloctanamide
670	RXKJFZQQPQGTFL-UHFFFAOYAE	C(C(=O)CO)O	1,3-dihydroxypropan-2-one
673	FFDGPVCHZBVARC-BRMMOCHJCJ	CN(C)CC(=O)O	2-dimethylaminoacetic acid
674	ROSDSFDQCJNGOL-UHFFFAOYAM	CNC	N-methylmethanamine
679	IAZDPXIOMUYVGZ-UHFFFAOYAR	CS(=O)C	methylsulfinylmethane
700	HZAXFHJVJLSVMW-UHFFFAOYAD	C(CO)N	2-aminoethanol
702	LFQSCWFLJHTTHZ-UHFFFAOYAB	CCO	ethanol
712	WSFSSNUMVMOOMR-UHFFFAOYAT	C=O	formaldehyde
713	ZHNUHDYFZUAESO-RZDQGJFACD	C(=O)N	formamide
723	VZCYOOQTPOCHFL-AOTPWWKUCS	C(=CC(=O)O)C(=O)O	but-2-enedioic acid
743	JFCQEDHGNNZCLN-HJYFZBQUCP	C(CC(=O)O)CC(=O)O	pentanedioic acid
750	DHMQDGOQFOQNFH-JLSKMEETCN	C(C(=O)O)N	2-aminoacetic acid
751	MNQZXJOMYWMBOU-UHFFFAOYAU	C(C(C=O)O)O	2,3-dihydroxypropanal
753	PEDCQBHIVMGVHV-UHFFFAOYAF	C(C(CO)O)O	propane-1,2,3-triol
756	WGCNASOHLSPBMP-UHFFFAOYAH	C(C=O)O	2-hydroxyacetaldehyde
757	AEMRFAOFKBGASW-JLSKMEETCI	C(C(=O)O)O	2-hydroxyacetic acid
760	HHLFWLYXYJOTON-JLSKMEETCL	C(=O)C(=O)O	oxaldehydic acid
767	BVKZGUZCCUSVTD-IBIRENAJCI	C(=O)(O)O	carbonic acid
768	LELOWRISYMNNSU-UHFFFAOYAU	C#N	formonitrile
769	BVKZGUZCCUSVTD-JCBUHNHRCY	C(=O)(O)[O-]	hydrogen carbonate
781	ZMZDMBWJUHKJPS-UHFFFAOYAD	C(#N)S	thiocyanic acid
783	UFHFLCQGNIYNRP-UHFFFAOYAN	[HH]	molecular hydrogen
784	MHAJPDPJQMAIIY-UHFFFAOYAL	OO	hydrogen peroxide
785	QIGBRXMKCJKVMJ-UHFFFAOYAX	C1=CC(=CC=C1O)O	benzene-1,4-diol
787	AVXURJPOCDRRFD-UHFFFAOYAD	NO	hydroxylamine
790	FDGQSTZJBFJUBT-HJYFZBQUCE	C1=NC2=C(N1)C(=O)N=CN2	3,7-dihydropurin-6-one
795	RAXXELZNTBOGNW-JLSKMEETCJ	C1=CN=CN1	1H-imidazole
796	NMUOATVLLQEYHI-FHORRWOCDS	C(C(=N)C(=O)O)C(=O)O	2-iminobutanedioic acid
798	SIKJAQJRHWYJAI-UHFFFAOYAI	C1=CC=C2C(=C1)C=CN2	1H-indole
801	SEOVTRFCIGRIMH-TWWDDUKDCL	C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-]	2-(1H-indol-3-yl)acetate
807	PNDPGZBMCMUPRI-UHFFFAOYAF	II	molecular iodine
813	NPYPAHLBTDXSSS-UHFFFAOYAE	[K+]	potassium(+1) cation
824	SNDPXSYFESPGGJ-QDQILVOLCO	CCCC(C(=O)O)N	2-aminopentanoic acid
827	HEBKCHPVOIAQTA-UHFFFAOYAB	C(C(C(C(CO)O)O)O)O	pentane-1,2,3,4,5-pentol
829	HOSWPDPVFBCLSY-QDQILVOLCR	C(C=O)C(C(=O)O)N	2-amino-4-oxobutanoic acid
855	BSABBBMNWQWLLU-UHFFFAOYAY	CC(C=O)O	2-hydroxypropanal
866	KDXKERNSBIXSRK-BGGKNDAXCU	C(CCN)CC(C(=O)O)N	2,6-diaminohexanoic acid
867	OFOBLEOULBTSOW-CVXXDPDJCU	C(C(=O)O)C(=O)O	propanedioic acid
868	OAKURXIZZOAYBC-JSWHHWTPCF	C(C=O)C(=O)O	3-oxopropanoic acid
878	LSDPWZHWYPCBBB-UHFFFAOYAW	CS	methanethiol
880	AIJULSRZWUXGPQ-UHFFFAOYAZ	CC(=O)C=O	2-oxopropanal
881	LGRLWUINFJPLSH-UHFFFAOYAK	[CH3-]	carbanide
887	OKKJLVBELUTLKV-UHFFFAOYAX	CO	methanol
888	JLVVSXFLKOJNIY-UHFFFAOYAC	[Mg+2]	magnesium(+2) cation
904	FZERHIULMFGESH-BGGKNDAXCW	CC(=O)NC1=CC=CC=C1	N-phenylacetamide
923	FKNQFGJONOIPTF-UHFFFAOYAZ	[Na+]	sodium(+1) cation
931	UFWIBTONFRDIAS-UHFFFAOYAC	C1=CC=C2C=CC=CC2=C1	naphthalene
933	RBLWMQWAHONKNC-UHFFFAOYAH	[NH3+]O	hydroxyazanium
934	VEQPNABPJHWNSG-UHFFFAOYAL	[Ni+2]	nickel(+2) cation
935	PXHVJJICTQNCMI-UHFFFAOYAH	[Ni]	nickel
936	DFPAKSUCGFBDDF-IAUQMDSZCD	C1=CC(=CN=C1)C(=O)N	pyridine-3-carboxamide
Zdroj: (babel7-3.py)
  1   import pybel
  2   
  3   smarts = pybel.Smarts( "C=CC(=O)O")
  4   f = file( "structures.200.txt")
  5   for line in f:
  6     cid,inchikey,smiles,name = line.split("\t")
  7     mol = pybel.readstring( "smi", smiles)
  8     if smarts.findall( mol):
  9       print cid, name,
 10   f.close()    
stdout:
310 hexa-2,4-dienedioic acid
419 4-oxohex-2-enedioic acid
723 but-2-enedioic acid
Doba běhu: 226.0 ms