Improved molecule editing/converting, etc.

durrantlab · Apr 8, 2020 · db3552f · db3552f
1 parent 47bb71f
commit db3552f
Show file tree

Hide file tree

Showing 77 changed files with 3,100 additions and 10,116 deletions.
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,7 +1,25 @@
 Changes
 =======
 
+WIP
+---
+
+* Updated copyright notices.
+* Created a separate, independent helper app called PDBQTConvert that can
+  convert files in many other formats (e.g., PDB, XYZ, CAN, SMI) to PDBQT (see
+  `pdbqt_convert/`). This app uses
+  [openbabel.js](https://github.com/partridgejiang/cheminfo-to-web/)
+  and is GNU GPL licensed. We distribute it alongside Webina, but as a
+  separate program.
+* Modified Webina so users can optionally use PDBQTConvert to convert their
+  files. Webina communicates with PDBQTConvert at "arms length," via an
+  iframe.
+* Added the ability to draw small-molecule ligands using the [PubChem
+  Sketcher](https://pubchem.ncbi.nlm.nih.gov/edit3/index.html) provided by the
+  NIH (embedded via an iframe).
+
 1.0.0
 -----
 
-The initial version released with the publication.
+* The initial version.
+* Apache License 2.0.
diff --git a/dist/Webina/Webina.js b/dist/Webina/Webina.js
diff --git a/dist/Webina/Webina.min.js b/dist/Webina/Webina.min.js
diff --git a/dist/Webina/vina.html.mem b/dist/Webina/vina.html.mem