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denoptim-project
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DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
GNU Affero General Public License v3.0
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New symmetry detection algorithm
#136
marcellocostamagna
opened
3 months ago
0
Finding fitness files whe run results are moved
#135
marcellocostamagna
opened
3 months ago
0
descriptors other than CDK's
#134
marco-foscato
opened
3 months ago
0
Sym vrtxs in same branch devel
#133
marcellocostamagna
closed
3 months ago
1
default values in GUI
#132
marco-foscato
opened
7 months ago
0
MDLV3000Reader
#131
marco-foscato
opened
7 months ago
0
version number is log
#130
marco-foscato
opened
7 months ago
0
Problems when Reading in SDF Files with More than 99 Bonds
#129
weymutht
closed
8 months ago
0
Merge patch v3 to master
#128
marco-foscato
closed
1 year ago
0
prepare to merging patch-v3
#127
marco-foscato
closed
1 year ago
0
fix APClass-controlled mapping of APs
#126
marco-foscato
closed
1 year ago
0
add timeout for fragment isonorphism inspector
#125
marco-foscato
closed
1 year ago
0
Devel add ring mutation
#124
marco-foscato
closed
1 year ago
0
creation of noarch package
#123
marco-foscato
closed
1 year ago
0
add possibility to save generations to file
#122
marco-foscato
closed
1 year ago
0
Challenges with Nomenclature and Compatibility Matrix in Molecule Building Blocks
#121
ggoetten
opened
1 year ago
6
Bump spring-core from 6.0.7 to 6.0.8
#120
dependabot[bot]
closed
1 year ago
0
Fix init pop via screening
#119
marco-foscato
closed
1 year ago
0
Fix of SUS selection strategy: step2
#118
marcellocostamagna
closed
1 year ago
0
Fix of SUS selection strategy: step1
#117
marcellocostamagna
closed
1 year ago
0
Devel use existing initial mols
#116
marco-foscato
closed
1 year ago
0
Devel socket providers
#115
marco-foscato
closed
1 year ago
0
Devel standard ga
#114
marco-foscato
closed
1 year ago
0
merge devel branch
#113
marco-foscato
closed
1 year ago
0
Add 2d mol viewer
#112
marco-foscato
closed
1 year ago
0
Fix memory leak
#111
marco-foscato
closed
1 year ago
0
upgrade github workflow for conda package
#110
marco-foscato
opened
1 year ago
0
debug detection of probability scheme
#109
marco-foscato
closed
1 year ago
0
trigger error upon invalid parent selection mode
#108
marco-foscato
closed
1 year ago
0
Make unit test use its own folder not /tmp
#107
marco-foscato
opened
1 year ago
1
Devel smiles reader fix
#106
marco-foscato
closed
1 year ago
0
SMILESReader merging: Step2
#105
marcellocostamagna
closed
1 year ago
1
SMILESReader Merging: Step1
#104
marcellocostamagna
closed
1 year ago
0
Set up doxygen workflow
#103
marco-foscato
closed
1 year ago
0
Add option to not add dummy atoms un fragmentation
#102
marco-foscato
opened
1 year ago
0
devel_docs merge:step2
#101
marcellocostamagna
closed
1 year ago
3
devel_docs merge:step1
#100
marcellocostamagna
closed
1 year ago
0
devel_doc conclusion: step1
#99
marcellocostamagna
closed
1 year ago
1
Devel save cutting rules
#98
marco-foscato
closed
1 year ago
0
Add button to save cutting rules
#97
marco-foscato
closed
1 year ago
0
Errors in code snippets and variable names
#96
marco-foscato
closed
1 year ago
1
Devel Docs
#95
marcellocostamagna
closed
1 year ago
0
Fix rc
#94
marco-foscato
closed
2 years ago
0
Devel python interface
#93
marco-foscato
closed
2 years ago
0
Importing from master
#92
marcellocostamagna
closed
2 years ago
1
Adding link to tutorials
#91
marco-foscato
closed
2 years ago
0
Integrate fragmenter
#90
marco-foscato
closed
2 years ago
0
Running tests on W10
#89
agiani99
closed
2 years ago
2
Devel frag clusterer all vs all
#88
marco-foscato
closed
2 years ago
0
Devel edit changevertex
#87
marco-foscato
closed
2 years ago
0
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