Issues
- 1
molenc_mview: add cols option and show_name option
#152 opened by UnixJunkie - 0
- 2
molenc_gpr.py
#150 opened by UnixJunkie - 4
BRICS: enforce only single bonds are cut?
#149 opened by UnixJunkie - 1
molenc_stable
#148 opened by UnixJunkie - 1
molenc_gpr.py: mol. names missing from output file
#147 opened by UnixJunkie - 1
molenc_gpr.py
#146 opened by UnixJunkie - 3
molenc_AP: support ECFP style but counted FP
#139 opened by UnixJunkie - 2
implement UCECFP*
#144 opened by UnixJunkie - 1
molenc_std.py: add --no-taut CLI option
#143 opened by UnixJunkie - 3
inverted index
#142 opened by UnixJunkie - 1
new minor release in opam
#140 opened by UnixJunkie - 2
molenc_rotbonds
#135 opened by UnixJunkie - 1
atom typing scheme in molenc_AP
#141 opened by UnixJunkie - 8
Fingerprint generation
#137 opened by gokhantahil - 3
- 8
rewrite the atom pairs encoder from molenc.sh
#136 opened by UnixJunkie - 5
- 3
implement k-means
#134 opened by UnixJunkie - 1
LL filter but no DL filter?
#133 opened by UnixJunkie - 0
small regression test for molenc_BBAD
#132 opened by UnixJunkie - 4
BBAD for molecular descriptors
#130 opened by UnixJunkie - 2
BBAD from a .AP file
#131 opened by UnixJunkie - 3
new release in opam
#122 opened by UnixJunkie - 2
SMILEYS encoder / decoder
#114 opened by UnixJunkie - 1
molenc_ph4.py: drop transparency from bild files
#123 opened by UnixJunkie - 3
molenc_std.py: add -p|--preserve-stereo
#128 opened by UnixJunkie - 0
implement ROGI
#129 opened by UnixJunkie - 1
molenc_diam
#127 opened by UnixJunkie - 3
molenc_dsmi
#126 opened by UnixJunkie - 2
test the standardizer python script
#124 opened by UnixJunkie - 2
molenc_padel.py
#125 opened by UnixJunkie - 1
molent_get: support .ph4 files
#121 opened by UnixJunkie - 1
bug in 3DAE
#120 opened by UnixJunkie - 0
- 0
- 2
release latest version in opam v16.6.0
#116 opened by UnixJunkie - 4
new tool ligprep
#117 opened by UnixJunkie - 2
new tool: molenc_split
#115 opened by UnixJunkie - 1
Pareto: use ranks instead of raw scores
#112 opened by UnixJunkie - 1
Pareto --preserve: preserve whole line
#113 opened by UnixJunkie - 2
molenc_index
#110 opened by UnixJunkie - 1
- 1
--SA-filter [SA_MAX]
#107 opened by UnixJunkie - 2
- 2
--DL-filter
#109 opened by UnixJunkie - 1
--LL-filter
#108 opened by UnixJunkie - 3
preserve stereo chemistry upon fragmentation
#104 opened by UnixJunkie - 1
write txt molecule to smi molecule python script
#102 opened by UnixJunkie - 1
bug in fragmentable_mol.ml
#103 opened by UnixJunkie