Francois Berenger 7ec8ec0bb9 Vdv radii from blue obelisk (#2154) ...

* updated atomic radii to follow the Blue Obelisk Data Repository

Ubuntu package bodr version 10-1; radii are from file
/usr/share/bodr/elements.xml

* typo

* use 2.0 as default VDW radius instead of 1.7

for elements missing from the Blue Obelisk Data Repository

* Document the atomic_data

* update expected test results

* update java tests

* allow a bit more slop when comparing confs

For cross-platform stability

2019-05-29 09:23:27 +02:00

..

src/org/RDKit

aded swig output dir

2013-11-03 13:05:51 +01:00

src-test/org/RDKit

Vdv radii from blue obelisk (#2154)

2019-05-29 09:23:27 +02:00

CMakeLists.txt

Add java builds to azure devops (#2460)

2019-05-22 15:31:42 +02:00

GraphMolJava.i

Adds gzstream stream, exposes to swig (#2314)

2019-03-18 05:32:42 +01:00

std_list.i

additional functionality required by the knime nodes

2011-04-12 10:09:41 +00:00