Skip to content

Releases: 1JELC1/Interaction-Map-Explorer

Interaction Map Explorer v1.0.0

18 Mar 19:30
@1JELC1 1JELC1
v1.0.0
0d28bef

Choose a tag to compare

View all tags
Interaction Map Explorer v1.0.0 Latest
Latest

Initial Public Launch 🚀

Interaction Map Explorer (IME) is an automated Python tool for identifying and performing topological analysis (QTAIM) on Critical Points (CPs) at the interface between molecular fragments.

Features in this release:

  • 🖥️ Interactive and Batch Modes: Define fragments manually with a 3D viewer or fully automate the process via graph isomorphism.
  • 🔬 Interface CP Detection: Geometric nearest-neighbor algorithm. No distance cutoff needed!
  • 📊 25 Topological Properties: Extracted directly from Multiwfn to structured CSVs.
  • 🎨 VMD-Ready TCL scripts: Directly visualize Bond, Ring, Cage, and Nuclear CPs at the interface.
  • 📁 Skip-if-exists: Safe resumption built-in.

See README.md for full documentation and usage instructions.

Assets 2
Loading