/** * Get the symbol for the specified atomic number. * * @param atomicNumber the atomic number of the element * @return the corresponding symbol */ public static String getSymbol(int atomicNumber) { return Elements.ofNumber(atomicNumber).symbol(); }
/** * Get the symbol for the specified atomic number. * * @param atomicNumber the atomic number of the element * @return the corresponding symbol */ public static String getSymbol(int atomicNumber) { return Elements.ofNumber(atomicNumber).symbol(); }
/** * Returns the element symbol of this element. * * @return The element symbol of this element. Null if unset. * * @see #setSymbol */ @Override public String getSymbol() { if (atomicNumber == null) return null; if (atomicNumber == 0) return "R"; return Elements.ofNumber(atomicNumber).symbol(); }
/** * Returns the element symbol of this element. * * @return The element symbol of this element. Null if unset. * * @see #setSymbol */ @Override public String getSymbol() { if (atomicNumber == null) return null; if (atomicNumber == 0) return "R"; return Elements.ofNumber(atomicNumber).symbol(); }
/** * Returns the element symbol of this element. * * @return The element symbol of this element. Null if unset. * * @see #setSymbol */ @Override public String getSymbol() { if (atomicNumber == null) return null; if (atomicNumber == 0) return "R"; return Elements.ofNumber(atomicNumber).symbol(); }
/** * Returns the element symbol of this element. * * @return The element symbol of this element. Null if unset. * * @see #setSymbol */ @Override public String getSymbol() { if (atomicNumber == null) return null; if (atomicNumber == 0) return "R"; return Elements.ofNumber(atomicNumber).symbol(); }
private String newSymbol(int atomnum, int hcount, boolean prefix) { StringBuilder sb = new StringBuilder(); Elements elem = Elements.ofNumber(atomnum); if (elem == Elements.Carbon && hcount == 3) return "Me"; if (prefix) { if (hcount > 0) { sb.append('H'); if (hcount > 1) sb.append(hcount); } sb.append(elem.symbol()); } else { sb.append(elem.symbol()); if (hcount > 0) { sb.append('H'); if (hcount > 1) sb.append(hcount); } } return sb.toString(); }
private String newSymbol(int atomnum, int hcount, boolean prefix) { StringBuilder sb = new StringBuilder(); Elements elem = Elements.ofNumber(atomnum); if (elem == Elements.Carbon && hcount == 3) return "Me"; if (prefix) { if (hcount > 0) { sb.append('H'); if (hcount > 1) sb.append(hcount); } sb.append(elem.symbol()); } else { sb.append(elem.symbol()); if (hcount > 0) { sb.append('H'); if (hcount > 1) sb.append(hcount); } } return sb.toString(); }
/** * Access the atom symbol to write. * * @param atom atom * @param elem atomic number * @return atom symbol */ private String getSymbol(IAtom atom, int elem) { if (atom instanceof IPseudoAtom) return ((IPseudoAtom) atom).getLabel(); String symbol = Elements.ofNumber(elem).symbol(); if (symbol.isEmpty()) symbol = atom.getSymbol(); if (symbol == null) symbol = "*"; if (symbol.length() > 3) symbol = symbol.substring(0, 3); return symbol; }
/** * Create a new atom with of the specified element, hydrogen count, and formal charge. * * @param elem atomic number * @param hcnt hydrogen count * @param fchg formal charge */ public Atom(int elem, int hcnt, int fchg) { super((String)null); setAtomicNumber(elem); setSymbol(Elements.ofNumber(elem).symbol()); setImplicitHydrogenCount(hcnt); setFormalCharge(fchg); }
/** * Create a new atom with of the specified element, hydrogen count, and formal charge. * * @param elem atomic number * @param hcnt hydrogen count * @param fchg formal charge */ public Atom(int elem, int hcnt, int fchg) { super((String)null); setAtomicNumber(elem); setSymbol(Elements.ofNumber(elem).symbol()); setImplicitHydrogenCount(hcnt); setFormalCharge(fchg); }
/** * Create a new atom with of the specified element, hydrogen count, and formal charge. * * @param elem atomic number * @param hcnt hydrogen count * @param fchg formal charge */ public Atom(int elem, int hcnt, int fchg) { super((String)null); setAtomicNumber(elem); setSymbol(Elements.ofNumber(elem).symbol()); setImplicitHydrogenCount(hcnt); setFormalCharge(fchg); }
/** * Create a new atom with of the specified element, hydrogen count, and formal charge. * * @param elem atomic number * @param hcnt hydrogen count * @param fchg formal charge */ public Atom(int elem, int hcnt, int fchg) { super((String)null); setAtomicNumber(elem); setSymbol(Elements.ofNumber(elem).symbol()); setImplicitHydrogenCount(hcnt); setFormalCharge(fchg); }
private static String getBasicElementSymbol(IAtom atom) { if (atom.getFormalCharge() != null && atom.getFormalCharge() != 0) return null; if (atom.getMassNumber() != null && atom.getMassNumber() != 0) return null; if (atom.getAtomicNumber() == null || atom.getAtomicNumber() < 1) return null; Integer hcnt = atom.getImplicitHydrogenCount(); if (hcnt == null) return null; Elements elem = Elements.ofNumber(atom.getAtomicNumber()); final String hsym = (hcnt > 0) ? ((hcnt > 1) ? ("H" + hcnt) : "H") : ""; // see HydrogenPosition for canonical list switch (elem) { case Oxygen: case Sulfur: case Selenium: case Tellurium: case Fluorine: case Chlorine: case Bromine: case Iodine: return hsym + elem.symbol(); default: return elem.symbol() + hsym; } }
private static String getBasicElementSymbol(IAtom atom) { if (atom.getFormalCharge() != null && atom.getFormalCharge() != 0) return null; if (atom.getMassNumber() != null && atom.getMassNumber() != 0) return null; if (atom.getAtomicNumber() == null || atom.getAtomicNumber() < 1) return null; Integer hcnt = atom.getImplicitHydrogenCount(); if (hcnt == null) return null; Elements elem = Elements.ofNumber(atom.getAtomicNumber()); final String hsym = (hcnt > 0) ? ((hcnt > 1) ? ("H" + hcnt) : "H") : ""; // see HydrogenPosition for canonical list switch (elem) { case Oxygen: case Sulfur: case Selenium: case Tellurium: case Fluorine: case Chlorine: case Bromine: case Iodine: return hsym + elem.symbol(); default: return elem.symbol() + hsym; } }
for (IAtom rgrp : rgrps) { rgrp.setAtomicNumber(Elements.Rutherfordium.number()); rgrp.setSymbol(Elements.Rutherfordium.symbol());
: new TextOutline(Elements.ofNumber(number).symbol(), font); TextOutline hydrogenAdjunct = defaultHydrogenLabel;
@Test public void testAliphaticSymbols() { for (Elements e : Elements.values()) { int len = e.symbol().length(); if (len == 1 || len == 2) { String smarts = "[" + e.symbol() + "]"; QueryAtomContainer mol = new QueryAtomContainer(null); assertTrue(smarts, Smarts.parse(mol, smarts)); Expr expr = getAtomExpr(mol.getAtom(0)); assertThat(expr, anyOf(is(new Expr(ELEMENT, e.number())), is(new Expr(ALIPHATIC_ELEMENT, e.number())))); } } }
if (elem != Elements.Unknown) { IAtom atom = builder.newAtom(); atom.setSymbol(elem.symbol()); atom.setAtomicNumber(elem.number()); return atom;