message: fix handling of alternate locations in ligand-encoder#_getAtoms
diff: @@ -109,11 +109,12 @@ export abstract class LigandEncoder implements Encoder<string> {
  const key = it.move();
  const lai = label_atom_id.value(key, data, index) as string;
  + // ignore all alternate locations after the first
  + if (atoms.has(lai)) continue;
  +
  const ts = type_symbol.value(key, data, index) as string;
  - if (this.skipHydrogen(ts)) {
  - index++;
  - continue;
  - }
  + if (this.skipHydrogen(ts)) continue;
  +
  const a: { [k: string]: (string | number) } = {};
  for (let _f = 0, _fl = fields.length; _f < _fl; _f++) {
  