use of org.openscience.cdk.isomorphism.matchers.smarts.AliphaticAtom in project cdk by cdk.
the class SmartsQueryVisitor method visit.
public Object visit(ASTExplicitAtom node, Object data) {
IQueryAtom atom;
String symbol = node.getSymbol();
if ("*".equals(symbol)) {
atom = new AnyAtom(builder);
} else if ("A".equals(symbol)) {
atom = new AliphaticAtom(builder);
} else if ("a".equals(symbol)) {
atom = new AromaticAtom(builder);
} else if ("o".equals(symbol) || "n".equals(symbol) || "c".equals(symbol) || "s".equals(symbol) || "p".equals(symbol) || "as".equals(symbol) || "se".equals(symbol)) {
String atomSymbol = symbol.substring(0, 1).toUpperCase() + symbol.substring(1);
atom = new AromaticSymbolAtom(atomSymbol, builder);
} else if ("H".equals(symbol)) {
atom = new HydrogenAtom(builder);
atom.setSymbol(symbol.toUpperCase());
atom.setMassNumber(1);
} else if ("D".equals(symbol)) {
atom = new HydrogenAtom(builder);
atom.setSymbol(symbol.toUpperCase());
atom.setMassNumber(2);
} else if ("T".equals(symbol)) {
atom = new HydrogenAtom(builder);
atom.setSymbol(symbol.toUpperCase());
atom.setMassNumber(3);
} else {
atom = new AliphaticSymbolAtom(symbol, builder);
}
return atom;
}
use of org.openscience.cdk.isomorphism.matchers.smarts.AliphaticAtom in project ambit-mirror by ideaconsult.
the class SmartsParser method parseAtom.
void parseAtom() {
// Parsing the atom symbols allowed to be used without brackets []
IQueryAtom curAtom = null;
String symb = null;
switch(smarts.charAt(curChar)) {
// Aromatic atoms
case 'a':
curAtom = new AromaticAtom(SilentChemObjectBuilder.getInstance());
curChar++;
break;
case 'c':
case 'o':
case 'n':
case 's':
case 'p':
char ch = Character.toUpperCase(smarts.charAt(curChar));
curAtom = new AromaticSymbolQueryAtom(SilentChemObjectBuilder.getInstance());
String atom = Character.toString(ch);
curAtom.setSymbol(atom);
curAtom.setAtomicNumber(PeriodicTable.getAtomicNumber(atom));
curChar++;
break;
case 'C':
symb = "C";
curChar++;
if (curChar < nChars) {
if (smarts.charAt(curChar) == 'l') {
symb = "Cl";
curChar++;
}
}
curAtom = new AliphaticSymbolQueryAtom(SilentChemObjectBuilder.getInstance());
curAtom.setSymbol(symb);
curAtom.setAtomicNumber(PeriodicTable.getAtomicNumber(symb));
break;
case 'B':
symb = "B";
curChar++;
if (curChar < nChars) {
if (smarts.charAt(curChar) == 'r') {
symb = "Br";
curChar++;
}
}
curAtom = new AliphaticSymbolQueryAtom(SilentChemObjectBuilder.getInstance());
curAtom.setSymbol(symb);
break;
case 'A':
curAtom = new AliphaticAtom(SilentChemObjectBuilder.getInstance());
curChar++;
break;
case 'O':
case 'N':
case 'S':
case 'P':
case 'F':
case 'I':
curAtom = new AliphaticSymbolQueryAtom(SilentChemObjectBuilder.getInstance());
curAtom.setSymbol(Character.toString(smarts.charAt(curChar)));
curChar++;
break;
}
if (curAtom == null)
newError("Incorrect atomic symbol", curChar + 1, "");
else
addAtom(curAtom);
}
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