Examples of NewPubChem

uk.ac.cam.ch.wwmm.oscar3.newpc.NewPubChem
Storage of chemical names and stuctures from PubChem. This class co-ordinates the fetching of PubChem files, analyses them to find the names, SMILES and InChIs, places them in fast-to-read on-disk hash tables, and fetches the structures given the names as appropriate. @author ptc24

Examples of uk.ac.cam.ch.wwmm.oscar3.newpc.NewPubChem

    }    
  }


  private boolean resolveVsNewPubChem(ProcessState state, String name) {
    try {
      NewPubChem npc = NewPubChem.getInstance();
      if(npc != null) {
        String [] results = npc.getShortestSmilesAndInChI(name);
        if(results == null) return false;
        state.smiles = results[0];
        state.inchi = results[1];
        if(state.smiles != null) setNEAttribute(state.ne, "SMILES", state.smiles);
        if(state.inchi != null) setNEAttribute(state.ne, "InChI", state.inchi);

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Examples of uk.ac.cam.ch.wwmm.oscar3.newpc.NewPubChem

      }
      return;
    }
    
    if(mode.equals("BuildPubChem")) {
      new NewPubChem().initialise();
      return;
    }
    
    if(mode.equals("Server")) {
      if(Oscar3Props.getInstance().serverType.equals("none")) {

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