Created
May 16, 2016 19:39
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IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance(); | |
SmilesParser smipar = new SmilesParser(bldr); | |
Pattern ptrn = SmartsPattern.create("O=[C,N]aa[N,O;!H0]", null); | |
try (Reader frdr = new FileReader(fname); | |
BufferedReader brdr = new BufferedReader(frdr)) { | |
String line; | |
while ((line = brdr.readLine()) != null) | |
if (ptrn.matches(smipar.parseSmiles(line))) | |
System.out.println(line); | |
} |
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