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21 Open 143 Closed
21 Open 143 Closed
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Issues list

switch molenc_gpr.py to 1024 bits default enhancement New feature or request prio 02
#165 opened Apr 22, 2025 by UnixJunkie
@UnixJunkie
1
molenc_get: make robust to space-separated SMILES? enhancement New feature or request prio 02
#164 opened Apr 3, 2025 by UnixJunkie
@UnixJunkie
1
-LE option for molenc_gpr.py enhancement New feature or request prio 01
#163 opened Apr 1, 2025 by UnixJunkie
@UnixJunkie
pyenv + pip install instructions enhancement New feature or request prio 02
#162 opened Mar 4, 2025 by UnixJunkie
@UnixJunkie
molenc_rfr.py has no --scan-mtry feature prio 02
#160 opened Feb 25, 2025 by UnixJunkie
@UnixJunkie
1
molenc_gpc: implement bagging feature prio 01
#159 opened Jan 9, 2025 by UnixJunkie
@UnixJunkie
molenc_get: add a -v option feature prio 03
#158 opened Jan 6, 2025 by UnixJunkie
@UnixJunkie
1
molenc_gpc.py: parallelize --NxCV performance prio 02
#157 opened Dec 17, 2024 by UnixJunkie
@UnixJunkie
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
ProTip! What’s not been updated in a month: updated:<2025-04-06.