Comments (1)
russell-taylor
commented on September 9, 2024
2
Amy,
Here is a response from Jane Richardson:
There are several levels of answer.
- Any currently existing entry in the het dict is "reserved".
- You could ask at the PDB which codes are still unused. They have nearly run out of 3-letter codes, and will soon go to a system with more characters.
- The new version of Reduce to come will get its info from cctbx, not a het dict file (but isn't ready yet).
- When using current Reduce, you could pick whatever 3-letter code seems nice for your new ligand, delete it from the het dict, and replace it with the definition and specs of your new ligand, and I'm pretty sure that would work.
from reduce.
Related Issues (20)
- element column wrong after flip
- Not able to install reduce through cmake HOT 2
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- Processing structures with different forms of histidine... HOT 2
- WARNING: atom from a het group will be treated as hydrogen/carbon HOT 2
- license clarification HOT 5
- Encounter problem while installation HOT 2
- N-terminal detection too strict HOT 2
- Provide a prefix at configure time HOT 3
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- help with data pre-processing HOT 2
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from reduce.