May 9th 2018
Software solution that calculates molecular descriptors and fingerprints, it's packed with multiple tools and features that you can check out
User rating |
928
4.0
|
Downloads | 7936 |
File size | 19.9 MB |
OS | Windows All |
Company |
Yap Chun Wei
|
Fixed bug involving descriptors based calculation of intrinsic states (e.g. electrotopological state, extended topochemical atom) that sometimes prevents the calculation of these descriptors. Modified the chi path descriptors such that average simple path and average valence path will output zero instead of blank if there are no paths of a particular order. Modified Barysz matrix, detour matrix and topological distance descriptors so that they will not given invalid values for EE and VE3 or very large values for VR1 and VR2.
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