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13 Open 139 Closed
13 Open 139 Closed
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Issues list

phase out molenc.sh; once molenc_AP is ready and battle tested prio 02
#138 opened Nov 30, 2023 by UnixJunkie
@UnixJunkie
3
implement k-means enhancement New feature or request prio 01
#134 opened Mar 1, 2023 by UnixJunkie
@UnixJunkie
3
small regression test for molenc_BBAD prio 01 test
#132 opened Feb 2, 2023 by UnixJunkie
@UnixJunkie
implement ROGI feature prio 02
#129 opened Dec 2, 2022 by UnixJunkie
@UnixJunkie
molenc_ph4.py: drop transparency from bild files enhancement New feature or request prio 01
#123 opened Sep 9, 2022 by UnixJunkie
@UnixJunkie
1
consider smi2sdf3d for confgen in molenc_ligprep.sh enhancement New feature or request prio 02
#119 opened May 31, 2022 by UnixJunkie
@UnixJunkie
consider Dimorphite-DL for protonation in molenc_ligprep.sh enhancement New feature or request prio 02
#118 opened May 31, 2022 by UnixJunkie
@UnixJunkie
some 2D/3D chemical space visualisation feature prio 02
#100 opened Oct 22, 2020 by UnixJunkie
@UnixJunkie
4
molenc_ap: do not warn in case feature has radius higher than max radius enhancement New feature or request prio 02
#99 opened Sep 16, 2020 by UnixJunkie
@UnixJunkie
1
lizard: specify on the CLI which descriptors to compute prio 03
#95 opened Sep 7, 2020 by UnixJunkie
@UnixJunkie
QR space feature prio 02 research
#87 opened Aug 18, 2020 by UnixJunkie
2
implement the DBSCAN algorithm clustering feature prio 02
#61 opened Feb 10, 2020 by UnixJunkie
@UnixJunkie
1
put a regression test in place prio 02 test
#15 opened Oct 23, 2018 by UnixJunkie
1
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