Gunther Schadow
  • Member for 2 years, 10 months
  • Last seen more than a month ago
What databases or repositories are there that have generalized SMILES for functional groups?
4 votes

I personally find it educational (even cathartic) to type out my own SMILES and make my own resources to fit my own purpose. For example, I have written out all 20 amino acids in such a way that I ...

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What are the disadvantages of using the InChI format?
3 votes

You have to evaluate shortcomings as compared to something. You can make a list and say "but InChI doesn't represent X" where X is ranging around mixtures Markush groups polymers from repeat units ...

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How to calculate hydrogen from SMILES string?
2 votes

You have to convert the SMILES to a graph model. Most everything you want to do with SMILES requires you construct the graph model, i.e., nodes (atoms) and arcs (bonds). Once you have that, you can go ...

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How do I obtain a 3D MOLFILE for the lactose synthase structure, especially the catalytic center?
0 votes

I am going to post my own answer since now I have figured it out in much more detail based on the answer I had accepted above. I don't have the PDB file of the lactose synthase model above, but I was ...

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Why does ice get colder when you add salt?
-1 votes

State of matter changes from solid to liquid and from liquid to gas are endothermic reactions. When you sweat, water evaporates and that cools your body. You don't have to "put the energy into it" (...

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