Thanks. Is it possible to get the binary of the last development version? Or only the source?
> On 3 Oct 2019, at 18:46, Noel O'Boyle <baoille...@gmail.com> wrote: > > Have you tried the latest code? If the problem persists with the latest > development code, could you please file a bug. > > Thanks, > Noel > > On Wed, 18 Sep 2019 at 11:38, HORACIO EMILIO PEREZ SANCHEZ <hora...@um.es > <mailto:hora...@um.es>> wrote: > Hi, > we are using Open Babel 2.4.1 and we have found a very strange > behaviour when converting pdbqt format; for instance: > > > a) babel 3CQA.pdbqt 3CQA_2.pdbqt > > (file is pasted below) > > it makes unnecessary modifications to several parts of the file > > or > > b) babel *.pdbqt -opdbqt test_join.pdbqt > > in our case this could be > > babel 3CQA.pdbqt 3CQA.pdbqt -opdbqt test_join.pdbqt > > when we want to join all pdbqt files into a single one, it distorts > some of the pdbqt files > > What can be the reason? > > Thanks > > > > =============== 3CQA.pdbqt ===== > REMARK 12 active torsions: > REMARK status: ('A' for Active; 'I' for Inactive) > REMARK 1 A between atoms: C1_1 and C16_40 > REMARK 2 A between atoms: C1_1 and O7_41 > REMARK 3 A between atoms: C3_5 and O6_38 > REMARK 4 A between atoms: C4_7 and O5_36 > REMARK 5 A between atoms: C5_9 and O1_14 > REMARK 6 A between atoms: O1_14 and C7_15 > REMARK 7 A between atoms: C7_15 and C8_17 > REMARK 8 A between atoms: C7_15 and O2_19 > REMARK 9 A between atoms: C9_21 and C10_23 > REMARK 10 A between atoms: C13_28 and O3_32 > REMARK 11 A between atoms: C14_29 and O4_34 > REMARK 12 A between atoms: C16_40 and O9_44 > ROOT > ATOM 1 C1 <1> d 1 -5.339 2.673 -0.768 0.00 0.00 > 0.141 C > ATOM 2 C2 <1> d 1 -5.512 3.793 -1.794 0.00 0.00 > -0.096 C > ATOM 3 H21 <1> d 1 -6.503 4.255 -1.674 0.00 0.00 > 0.079 H > ATOM 4 H22 <1> d 1 -5.532 3.384 -2.813 0.00 0.00 > 0.079 H > ATOM 5 C3 <1> d 1 -4.427 4.866 -1.699 0.00 0.00 > 0.153 C > ATOM 6 H3 <1> d 1 -3.474 4.479 -2.074 0.00 0.00 > 0.104 H > ATOM 7 C4 <1> d 1 -4.255 5.402 -0.271 0.00 0.00 > 0.075 C > ATOM 8 H4 <1> d 1 -3.426 6.119 -0.264 0.00 0.00 > 0.052 H > ATOM 9 C5 <1> d 1 -4.032 4.272 0.749 0.00 0.00 > 0.127 C > ATOM 10 H5 <1> d 1 -4.049 4.682 1.767 0.00 0.00 > 0.054 H > ATOM 11 C6 <1> d 1 -5.144 3.220 0.654 0.00 0.00 > -0.102 C > ATOM 12 H61 <1> d 1 -4.922 2.389 1.336 0.00 0.00 > 0.076 H > ATOM 13 H62 <1> d 1 -6.089 3.654 1.007 0.00 0.00 > 0.076 H > ENDROOT > BRANCH 9 14 > ATOM 14 O1 <1> d 1 -2.801 3.581 0.554 0.00 0.00 > -0.449 OA > BRANCH 14 15 > ATOM 15 C7 <1> d 1 -1.660 4.418 0.690 0.00 0.00 > 0.364 C > ATOM 16 H7 <1> d 1 -1.848 5.393 0.240 0.00 0.00 > -0.371 H > BRANCH 15 17 > ATOM 17 C8 <1> d 1 -0.527 3.740 -0.014 0.00 0.00 > 0.121 C > ATOM 18 H8 <1> d 1 -0.754 3.451 -1.040 0.00 0.00 > -0.190 H > ATOM 19 C9 <1> d 1 0.682 3.466 0.497 0.00 0.00 > -0.337 C > ATOM 20 H9 <1> d 1 0.943 3.761 1.510 0.00 0.00 > 0.216 H > BRANCH 19 21 > ATOM 21 C10 <1> d 1 1.728 2.772 -0.260 0.00 0.00 > -0.114 A > ATOM 22 C11 <1> d 1 3.040 3.277 -0.228 0.00 0.00 > 0.135 A > ATOM 23 H11 <1> d 1 3.261 4.187 0.327 0.00 0.00 > -0.050 H > ATOM 24 C15 <1> d 1 4.075 2.632 -0.914 0.00 0.00 > 0.065 A > ATOM 25 C14 <1> d 1 3.792 1.470 -1.619 0.00 0.00 > 0.206 A > ATOM 26 H15 <1> d 1 5.078 3.047 -0.880 0.00 0.00 > -0.001 H > ATOM 27 C13 <1> d 1 2.500 0.954 -1.640 0.00 0.00 > -0.073 A > ATOM 28 C12 <1> d 1 1.465 1.592 -0.970 0.00 0.00 > -0.117 A > ATOM 29 H12 <1> d 1 0.468 1.161 -0.995 0.00 0.00 > 0.138 H > BRANCH 25 30 > ATOM 30 O4 <1> d 1 4.749 0.781 -2.312 0.00 0.00 > -0.493 OA > ATOM 31 H4 <1> d 1 5.586 1.270 -2.230 0.00 0.00 > 0.437 HD > ENDBRANCH 25 30 > BRANCH 27 32 > ATOM 32 O3 <1> d 1 2.256 -0.203 -2.325 0.00 0.00 > -0.417 OA > ATOM 33 H3 <1> d 1 3.131 -0.454 -2.689 0.00 0.00 > 0.337 HD > ENDBRANCH 27 32 > ENDBRANCH 19 21 > ENDBRANCH 15 17 > BRANCH 15 34 > ATOM 34 O2 <1> d 1 -1.363 4.691 2.048 0.00 0.00 > -0.108 OA > ATOM 35 H2 <1> d 1 -1.190 3.852 2.482 0.00 0.00 > 0.450 HD > ENDBRANCH 15 34 > ENDBRANCH 14 15 > ENDBRANCH 9 14 > BRANCH 7 36 > ATOM 36 O5 <1> d 1 -5.439 6.147 0.051 0.00 0.00 > -0.542 OA > ATOM 37 H5 <1> d 1 -5.301 6.565 0.921 0.00 0.00 > 0.430 HD > ENDBRANCH 7 36 > BRANCH 5 38 > ATOM 38 O6 <1> d 1 -4.805 5.961 -2.541 0.00 0.00 > -0.599 OA > ATOM 39 H6 <1> d 1 -5.461 6.464 -2.013 0.00 0.00 > 0.409 HD > ENDBRANCH 5 38 > BRANCH 1 40 > ATOM 40 C16 <1> d 1 -4.215 1.701 -1.170 0.00 0.00 > 0.013 C > ATOM 41 O8 <1> d 1 -3.226 1.928 -1.845 0.00 0.00 > -0.500 OA > BRANCH 40 42 > ATOM 42 O9 <1> d 1 -4.457 0.459 -0.673 0.00 0.00 > -0.070 OA > ATOM 43 H9 <1> d 1 -3.689 -0.077 -0.972 0.00 0.00 > -0.142 HD > ENDBRANCH 40 42 > ENDBRANCH 1 40 > BRANCH 1 44 > ATOM 44 O7 <1> d 1 -6.557 1.903 -0.767 0.00 0.00 > -0.060 OA > ATOM 45 H7 <1> d 1 -6.306 1.026 -0.407 0.00 0.00 > 0.494 HD > ENDBRANCH 1 44 > TORSDOF 12 > > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > <mailto:OpenBabel-discuss@lists.sourceforge.net> > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > <https://lists.sourceforge.net/lists/listinfo/openbabel-discuss> -- "Este mensaje es privado y confidencial y se dirige exclusivamente a su destinatario. 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