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BALL-Project
The Biochemical Algorithms Library
I found 2 issues in MMFF94.C that correlate with ring-perception. These came up after fixing the RingPerceptionProcessor and introducing a new exception for cases where we could not correctly generate...
The test fails on OSX >= 10.10 (Xcode7, clang) in line 1856: CHECK(Option::USE_FINE_PENALTY). Attempts to track the problem down pointed out that for the structure used in this subtest (AssignBondOrderProcessor_test_AMPTRB10_kek_sol0.mol2),...
The AmberFF_test sometimes fails with the following error message (the numbers are always the same): ``` checking [EXTRA] Additivity of energies w/ selection... (line 511 TEST_REAL_EQUAL(r4_r1 - r4_i, r1_r4 -...
1) Cmake does not use contrib sip, but that one that was installed with python (e.g. when using anaconda) -- does it find the contrib sip? 2) BALL.py is built,...
From #573: > Cmake does not use contrib sip, but that one that was installed with python (e.g. when using anaconda) -- does it find the contrib sip? On systems...
**Reported by akdehof on 29 May 41842109 10:17 UTC** The resulting structures do not validate with the ResidueChecker: (something like ResidueChecker: did not find... E:ACE::OXT (template was ACE-M) did not...
**Reported by mkonietzko on 7 Jan 42142795 17:23 UTC** Bei Berechnung der Bindungsordnung wird zunchst ein Molekl vorgeschlagen. Klickt man nun auf "Nchste Lsung berechnen", so werden zwar richtige Molekle...
When reading many MOLFiles the memory consumption explodes far more than necessary. The MOLFile reader collects atom-labels from the file for ATOM_MASS_DIFFERENCE, ATOM_HYDROGEN_COUNT etc. as "NamedProperties" (see line 295: "//...
Hello, I am deeply embarrassed - I could not even get the tutorials to compile with g++ - mysterious error messages on ambiguities of the = operator surfaced. But I...
My poor student (with a life sciences background) could not get beyond In [4]: print 2*Vector3(1,2,3) --------------------------------------------------------------------------- TypeError Traceback (most recent call last) in () ----> 1 print 2*Vector3(1,2,3) TypeError:...