0000000000000000000000000000000000000000 da191c35d3f2de191127542213af99406c911c85 uroehrig <ute.roehrig@sib.swiss> 1749654880 +0200	branch: Created from HEAD
da191c35d3f2de191127542213af99406c911c85 b6bdfaf8c11fa06d9aabdbaf455318d7a915f3cb uroehrig <ute.roehrig@sib.swiss> 1749656899 +0200	commit: clean up files
b6bdfaf8c11fa06d9aabdbaf455318d7a915f3cb fd5bea4a188b14d079329fb4217e76d4d8d4ab66 uroehrig <ute.roehrig@sib.swiss> 1749733858 +0200	commit: small change in pp clustering
fd5bea4a188b14d079329fb4217e76d4d8d4ab66 9f7935807c34c965939cb7d32c683f240ebbba65 uroehrig <ute.roehrig@sib.swiss> 1750692153 +0200	commit: modifying grid functions
9f7935807c34c965939cb7d32c683f240ebbba65 ee7b40fdf0968e6efd1142bf664c8484d9821033 uroehrig <ute.roehrig@sib.swiss> 1750758415 +0200	commit: still working on grid
ee7b40fdf0968e6efd1142bf664c8484d9821033 55f80a5f35830dbb7098f1cd05f4a5b7617924ce uroehrig <ute.roehrig@sib.swiss> 1750863894 +0200	commit: changed pp algorithm anf nthr determination
55f80a5f35830dbb7098f1cd05f4a5b7617924ce c3491a6dfcbc4ac677224bced5804ce8ed9689a5 uroehrig <ute.roehrig@sib.swiss> 1750924116 +0200	commit: small bug fix in grid
c3491a6dfcbc4ac677224bced5804ce8ed9689a5 4e0de8c46f41bec541f73fbf2e76701ee54c0fae uroehrig <ute.roehrig@sib.swiss> 1750951036 +0200	commit: small fix for conf generation
4e0de8c46f41bec541f73fbf2e76701ee54c0fae eeb014209d75b5f70c28394c701066c1fff75b00 uroehrig <ute.roehrig@sib.swiss> 1751379364 +0200	commit: changed npoints < no_heavy_atoms instead of npoints < 2*no_heavy_atoms
eeb014209d75b5f70c28394c701066c1fff75b00 60651750bdb0f57c26d8c1d4a0f4a22ed6bdc1ec uroehrig <ute.roehrig@sib.swiss> 1751899542 +0200	commit: implemented nconf auto
60651750bdb0f57c26d8c1d4a0f4a22ed6bdc1ec 445d88ca0b9409a8059d2db7a6adc02bf7e7a332 uroehrig <ute.roehrig@sib.swiss> 1751974568 +0200	commit: changed auto conf
445d88ca0b9409a8059d2db7a6adc02bf7e7a332 7ce9854341fcfc1003354e867737992eb5ad726f uroehrig <ute.roehrig@sib.swiss> 1751982757 +0200	commit: fixed conf generation
7ce9854341fcfc1003354e867737992eb5ad726f 7e1cee2e9eacd7a9567fea076ae71882c940dd8c uroehrig <ute.roehrig@sib.swiss> 1752825164 +0200	commit: small bug fix for nconf
7e1cee2e9eacd7a9567fea076ae71882c940dd8c b6608d1968bb3ae485ca511dc10956ca68068395 uroehrig <ute.roehrig@sib.swiss> 1753110753 +0200	commit: run time estimation with 180 deg; shorten mol2 ligid to 4 letters
b6608d1968bb3ae485ca511dc10956ca68068395 5f8b732a818fc3b450b56da23fd09a7dbd8ed30e uroehrig <ute.roehrig@sib.swiss> 1753372478 +0200	commit: small fix for mmbp
5f8b732a818fc3b450b56da23fd09a7dbd8ed30e 720caa018a42f9ababd5ee4f2dcef8d4fc852f75 uroehrig <ute.roehrig@sib.swiss> 1755260815 +0200	pull: Fast-forward
720caa018a42f9ababd5ee4f2dcef8d4fc852f75 1abaa7841b0ac4fc2f9fadad9e5b4056fd99ae27 uroehrig <ute.roehrig@sib.swiss> 1755874322 +0200	commit: changed pp clustering, fixed bugs, fixed nonstd aa
1abaa7841b0ac4fc2f9fadad9e5b4056fd99ae27 4ecb1685984c673012116663446664898e399cd6 uroehrig <ute.roehrig@sib.swiss> 1756192528 +0200	commit: fixed bug in determine_opt_attr_grid and improved pp clustering
4ecb1685984c673012116663446664898e399cd6 c69c9d8d0c216b46f85cfdb9fec9b1c82fa96a23 uroehrig <ute.roehrig@sib.swiss> 1756458309 +0200	pull: Fast-forward
c69c9d8d0c216b46f85cfdb9fec9b1c82fa96a23 432b591066085cc2789dc2bc93b4740b33bc8c96 uroehrig <ute.roehrig@sib.swiss> 1756715681 +0200	commit: suggest number of pp
432b591066085cc2789dc2bc93b4740b33bc8c96 f6a36ee979890482f9486b715f13920ab1f54249 uroehrig <ute.roehrig@sib.swiss> 1758174170 +0200	commit: small changes in pp auto
f6a36ee979890482f9486b715f13920ab1f54249 c5ad9825ad96b68793a05010fda5f55a76e2ad38 uroehrig <ute.roehrig@sib.swiss> 1758789070 +0200	commit: fixed bug in relax2+hbuild and added use of rseed for conformersRdkit
c5ad9825ad96b68793a05010fda5f55a76e2ad38 e33211fbddff2d84808095f0cee57d25db11a06a uroehrig <ute.roehrig@sib.swiss> 1759479117 +0200	commit: bug fixes for cov and qmmm
e33211fbddff2d84808095f0cee57d25db11a06a c961d3d1186a1df8d7953b3fff28b7ede06c9743 uroehrig <ute.roehrig@sib.swiss> 1761743831 +0100	commit: small fixes
c961d3d1186a1df8d7953b3fff28b7ede06c9743 0275e2f6b21a100024eaa0e4d3ebd8ad6bce78a6 uroehrig <ute.roehrig@sib.swiss> 1766062695 +0100	commit: added stereochemistry checks
0275e2f6b21a100024eaa0e4d3ebd8ad6bce78a6 d095492e2c420fe088fce38a73aada5916555a65 uroehrig <ute.roehrig@sib.swiss> 1766074261 +0100	commit: fixed issue when non-unique atom names
d095492e2c420fe088fce38a73aada5916555a65 9fef9a9b386918eeb05c0ea64d8bc71fab066461 uroehrig <ute.roehrig@sib.swiss> 1766161908 +0100	commit: working on stereo filtering
9fef9a9b386918eeb05c0ea64d8bc71fab066461 1871a9c06e9a4e3a76dd74e5bb4b1314315d98e8 uroehrig <ute.roehrig@sib.swiss> 1766484397 +0100	commit: bug fix for match
1871a9c06e9a4e3a76dd74e5bb4b1314315d98e8 6e4460f84a7342410cd325b5c59aae168684e21e uroehrig <ute.roehrig@sib.swiss> 1766503596 +0100	commit: use sdf file as reference for stereocheck
6e4460f84a7342410cd325b5c59aae168684e21e 07c1a85859d613eef6bfa970d6ba31df26d9a4cb uroehrig <ute.roehrig@sib.swiss> 1767716289 +0100	commit: bug fixes for stereo
07c1a85859d613eef6bfa970d6ba31df26d9a4cb 930518cf74508c304ac8045ccc28459a27b18fdc uroehrig <ute.roehrig@sib.swiss> 1767890243 +0100	commit: improving stereochemistry
930518cf74508c304ac8045ccc28459a27b18fdc c6553267726eec5b8526b6093c9b951da23b9278 uroehrig <ute.roehrig@sib.swiss> 1768553570 +0100	commit: added atom names to printing of stereo elements
c6553267726eec5b8526b6093c9b951da23b9278 97808ec641fbbde69ba7d3aca24597f4107f394a uroehrig <ute.roehrig@sib.swiss> 1770044904 +0100	commit: Improved strain calculation, pp clustering
97808ec641fbbde69ba7d3aca24597f4107f394a a060602bc117c7bffc41d99f9ca7238a1e189ca7 uroehrig <ute.roehrig@sib.swiss> 1772026850 +0100	commit: started implementation of exhaustivity keyword
a060602bc117c7bffc41d99f9ca7238a1e189ca7 02182503a38a96a2abe59a0a2089734bb52fdaa1 uroehrig <ute.roehrig@sib.swiss> 1772028597 +0100	commit: small bug fix
02182503a38a96a2abe59a0a2089734bb52fdaa1 e5ea5cfaabbafa6d77b0b3eaa5164cb6e8ece82a uroehrig <ute.roehrig@sib.swiss> 1772444274 +0100	commit: change exhaustivity; bug fix for conformer generation
e5ea5cfaabbafa6d77b0b3eaa5164cb6e8ece82a 94aa02d5ed4cecb2bedb9b80160ef2eea77851aa uroehrig <ute.roehrig@sib.swiss> 1772553564 +0100	commit: changed conformer generation
94aa02d5ed4cecb2bedb9b80160ef2eea77851aa 10e92be43028bb7cef08b2dfe9bdaa853e0c6b3f uroehrig <ute.roehrig@sib.swiss> 1772721660 +0100	commit: bug fix fot cov/flex
10e92be43028bb7cef08b2dfe9bdaa853e0c6b3f 67ec7c73d949ccb60a73bbadd2b9cc7ab4cff670 uroehrig <ute.roehrig@sib.swiss> 1773734186 +0100	commit: allow flex+receptor_box
67ec7c73d949ccb60a73bbadd2b9cc7ab4cff670 a47ec4f369ea6b119210ac7570ebe8666e4386cb uroehrig <ute.roehrig@sib.swiss> 1774010995 +0100	commit: less debugging info printed
a47ec4f369ea6b119210ac7570ebe8666e4386cb 9599ebf3126dc4e1b0cd91df65099a986d8e43a8 uroehrig <ute.roehrig@sib.swiss> 1774019448 +0100	commit: added energy_range for output poses
9599ebf3126dc4e1b0cd91df65099a986d8e43a8 d294fd7550586371c900e83c724f5ac104bc6798 uroehrig <ute.roehrig@sib.swiss> 1774348741 +0100	commit: small changes in input and log printing
d294fd7550586371c900e83c724f5ac104bc6798 6eb42b49f246ee63fb32e0799cd23ce147ca4c8b uroehrig <ute.roehrig@sib.swiss> 1779793704 +0200	commit: some fixes and exhaustivity implementation
