issues
search
UnixJunkie
/
molenc
MolEnc: a molecular encoder using rdkit and OCaml.
BSD 3-Clause "New" or "Revised" License
19
stars
2
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
publish latest version in opam
#153
UnixJunkie
closed
1 week ago
1
molenc_mview: add cols option and show_name option
#152
UnixJunkie
closed
1 week ago
2
molenc_std.py: doesn't work w/ latest rdkit version
#151
UnixJunkie
closed
1 week ago
3
molenc_gpr.py
#150
UnixJunkie
closed
1 month ago
2
BRICS: enforce only single bonds are cut?
#149
UnixJunkie
closed
1 month ago
4
molenc_stable
#148
UnixJunkie
closed
2 months ago
1
molenc_gpr.py: mol. names missing from output file
#147
UnixJunkie
closed
2 months ago
1
molenc_gpr.py
#146
UnixJunkie
closed
2 months ago
1
molenc_UHD
#145
UnixJunkie
closed
5 months ago
0
implement UCECFP*
#144
UnixJunkie
closed
5 months ago
2
molenc_std.py: add --no-taut CLI option
#143
UnixJunkie
closed
1 week ago
2
inverted index
#142
UnixJunkie
closed
6 months ago
3
atom typing scheme in molenc_AP
#141
UnixJunkie
closed
8 months ago
1
new minor release in opam
#140
UnixJunkie
closed
8 months ago
1
molenc_AP: support ECFP style but counted FP
#139
UnixJunkie
closed
5 months ago
3
phase out molenc.sh; once molenc_AP is ready and battle tested
#138
UnixJunkie
opened
10 months ago
3
Fingerprint generation
#137
gokhantahil
closed
10 months ago
8
rewrite the atom pairs encoder from molenc.sh
#136
UnixJunkie
closed
10 months ago
8
molenc_rotbonds
#135
UnixJunkie
closed
8 months ago
2
implement k-means
#134
UnixJunkie
opened
1 year ago
3
LL filter but no DL filter?
#133
UnixJunkie
closed
1 year ago
1
small regression test for molenc_BBAD
#132
UnixJunkie
opened
1 year ago
0
BBAD from a .AP file
#131
UnixJunkie
closed
1 year ago
2
BBAD for molecular descriptors
#130
UnixJunkie
closed
1 year ago
4
implement ROGI
#129
UnixJunkie
opened
1 year ago
0
molenc_std.py: add -p|--preserve-stereo
#128
UnixJunkie
closed
1 year ago
3
molenc_diam
#127
UnixJunkie
closed
1 year ago
1
molenc_dsmi
#126
UnixJunkie
closed
1 year ago
3
molenc_padel.py
#125
UnixJunkie
closed
1 year ago
2
test the standardizer python script
#124
UnixJunkie
closed
1 year ago
2
molenc_ph4.py: drop transparency from bild files
#123
UnixJunkie
opened
2 years ago
1
new release in opam
#122
UnixJunkie
closed
1 year ago
3
molent_get: support .ph4 files
#121
UnixJunkie
closed
2 years ago
1
bug in 3DAE
#120
UnixJunkie
closed
2 years ago
1
consider smi2sdf3d for confgen in molenc_ligprep.sh
#119
UnixJunkie
opened
2 years ago
0
consider Dimorphite-DL for protonation in molenc_ligprep.sh
#118
UnixJunkie
opened
2 years ago
0
new tool ligprep
#117
UnixJunkie
closed
2 years ago
4
release latest version in opam v16.6.0
#116
UnixJunkie
closed
2 years ago
2
new tool: molenc_split
#115
UnixJunkie
closed
2 years ago
2
SMILEYS encoder / decoder
#114
UnixJunkie
closed
1 year ago
2
Pareto --preserve: preserve whole line
#113
UnixJunkie
closed
2 years ago
1
Pareto: use ranks instead of raw scores
#112
UnixJunkie
closed
2 years ago
1
try to support encoding molecules without a detached encoding dictionary
#111
UnixJunkie
closed
10 months ago
5
molenc_index
#110
UnixJunkie
closed
2 years ago
2
--DL-filter
#109
UnixJunkie
closed
3 years ago
2
--LL-filter
#108
UnixJunkie
closed
3 years ago
1
--SA-filter [SA_MAX]
#107
UnixJunkie
closed
3 years ago
1
filter to remove reactive/unstable functional groups using SMARTS
#106
UnixJunkie
closed
3 years ago
2
fix kekulization problem for some of the generated molecules
#105
UnixJunkie
closed
3 years ago
1
preserve stereo chemistry upon fragmentation
#104
UnixJunkie
closed
3 years ago
3
Next