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UnixJunkie
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FASMIFRA
Molecular Generation by Fast Assembly of SMILES Fragments
GNU General Public License v3.0
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#48
UnixJunkie
opened
1 month ago
0
F: Fasmifra.fprintf_ring_closure: 100 > 99
#47
UnixJunkie
closed
1 month ago
1
test Welford.of_samples
#46
UnixJunkie
closed
1 month ago
1
test Gauss.sample
#45
UnixJunkie
closed
1 month ago
1
parallelize generation in TS mode?
#44
UnixJunkie
closed
1 month ago
2
create a Gauss module
#43
UnixJunkie
closed
2 months ago
2
use Welford's algorithm for running mean and stddev
#42
UnixJunkie
closed
2 months ago
2
exhaustive mode
#41
UnixJunkie
opened
2 months ago
3
change -s2 option to -s (previously -sigma)
#40
UnixJunkie
closed
2 months ago
1
factor out into functions the messy program logic in main before generation
#39
UnixJunkie
closed
2 months ago
1
-og files should be sorted by frag_ids
#38
UnixJunkie
closed
2 months ago
1
The issue of imbalanced raw data
#37
wangyingyu1993
closed
2 months ago
4
No more seeds
#36
UnixJunkie
closed
2 months ago
0
currently -pcb implies -kfi; implement -kfi separately
#35
UnixJunkie
closed
2 months ago
2
merge no_more_seeds branch into main
#34
UnixJunkie
closed
2 months ago
1
bug w/ --scores
#33
UnixJunkie
closed
2 months ago
1
--brics CLI option in fasmifra_fragment.py
#32
UnixJunkie
closed
2 months ago
1
smarter indexing of fragments
#31
UnixJunkie
closed
2 months ago
5
benchmark
#30
UnixJunkie
opened
2 months ago
3
-of CLI option
#29
UnixJunkie
closed
2 months ago
1
-scores CLI option
#28
UnixJunkie
closed
2 months ago
1
add -mu and -sigma CLI options
#27
UnixJunkie
closed
2 months ago
1
-if CLI option
#26
UnixJunkie
closed
2 months ago
2
Kekulization during fragmentation [question]
#25
PatWoo23
closed
2 months ago
3
use a more precise atom typing scheme
#24
UnixJunkie
opened
2 months ago
1
count uniq fragments in a set of fragmented molecules
#23
UnixJunkie
closed
2 months ago
5
look into naming generated molecules including the used fragment indexes
#22
UnixJunkie
closed
2 months ago
6
modernize code in ./bin/fasmifra_fragment.py
#21
UnixJunkie
closed
2 months ago
1
The format of my_molecules.smi
#20
wangyingyu1993
closed
3 months ago
5
_build/default/src/fasmifra.exe: No such file or directory'
#19
wangyingyu1993
closed
3 months ago
12
./install.sh on a Mac
#18
UnixJunkie
closed
1 year ago
1
some users want an install script
#17
UnixJunkie
closed
1 year ago
2
fasmifra executable still appears to produce fragments
#16
matthewcarbone
closed
1 year ago
9
a test script might help some users
#15
UnixJunkie
closed
1 year ago
5
Question regarding the output of fasmifra executable
#14
matthewcarbone
closed
1 year ago
21
variable number of fragmentation passes
#13
UnixJunkie
closed
1 year ago
2
doesn't compile w/ ocaml-5
#12
UnixJunkie
closed
1 year ago
1
use AtomMapNum instead of isotope numbers to encode atom types
#11
UnixJunkie
closed
1 year ago
2
allow output of bitstrings in .AP format
#10
UnixJunkie
closed
1 year ago
3
fragment_SA.py: -n option: trim dictionary size
#9
UnixJunkie
closed
1 year ago
2
handle SA fragments during molgen
#8
UnixJunkie
closed
1 year ago
1
Simple Use Case Illustration?
#7
eahenle
closed
2 years ago
3
create a FAQ ?
#6
UnixJunkie
closed
1 year ago
1
PNG in readme
#5
UnixJunkie
closed
3 years ago
1
self installer
#4
UnixJunkie
closed
3 years ago
3
opam package
#3
UnixJunkie
closed
3 years ago
1
code
#2
UnixJunkie
closed
3 years ago
1
doc
#1
UnixJunkie
closed
3 years ago
1