Skip to content

Version 0.3: Improve charge states and residue names for CDs
Compare
Choose a tag to compare
@davidlmobley davidlmobley released this 27 Sep 02:46
· 653 commits to master since this release
0.3
77226dd
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

This fixes some issues with listed formal charges for modified cyclodextrin hosts (some of these issues were corrected earlier, but the table listing likely formal charges was still incorrect) and also fixes a problem with the NAME of a carbon atom in some of the cyclodextrin hosts which was causing problems for some modified cyclodextrin hosts (it was named 'HQ' in some cases). See #42 for full details.

This also make several other improvements to modified cyclodextrins (improving images, improving PDB CONECT entries etc.).

Additionally this clarifies several issues in README.md files and descriptions of submission formats.

Assets 2
Loading