nlesc-nano flamingo issues

nlesc-nano / flamingo

Computation and filtering of molecular properties

Apache License 2.0

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issues

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Bump codecov/codecov-action from 3 to 4

#73 dependabot[bot] opened 9 months ago
0
Bump actions/upload-artifact from 3 to 4

#72 dependabot[bot] opened 11 months ago
1
Bump actions/setup-python from 4 to 5

#71 dependabot[bot] opened 11 months ago
1
Bump actions/checkout from 3 to 4

#70 dependabot[bot] closed 1 year ago
1
Bump actions/checkout from 2 to 3

#69 dependabot[bot] closed 1 year ago
1
MAINT: General workflow updates and maintenance

#68 BvB93 closed 1 year ago
1
CITATION.cff fix and automatic validation of your citation metadata

#67 abelsiqueira closed 1 year ago
2
MAINT: Update `main` branch after release (0.3.0)

#66 BvB93 closed 2 years ago
1
REL: Prepare for a flamingo release on pypi

#65 BvB93 closed 2 years ago
1
remove atomic and bond features

#64 felipeZ closed 3 years ago
1
Move the features functionality to Swan

#63 felipeZ closed 3 years ago
1
run fast sigma using a single Core

#62 felipeZ closed 3 years ago
1
Create interface to cosmo-rs

#61 felipeZ closed 3 years ago
1
Reset the molecular index when computing the druglikeness

#60 felipeZ closed 3 years ago
1
BUG: Error merging the molecules with the druglikeness properties

#59 felipeZ closed 3 years ago
1
reintroduce distance to the molecule featurizer

#58 felipeZ closed 3 years ago
1
skip smile if it doesn't have an inverse mol2smile representation

#57 felipeZ closed 3 years ago
1
Catch errors calling RDKit to compute drug-likeness properties

#56 felipeZ closed 3 years ago
1
Skip bond calculation as a feature

#55 felipeZ closed 3 years ago
0
Do not compute the bond distance as a feature

#54 felipeZ closed 3 years ago
1
Run drug likeness only if requested

#53 felipeZ closed 3 years ago
1
Drug-likeness new feature

#52 felipeZ closed 3 years ago
1
Feature: add interface to Drug-likeness properties

#51 felipeZ closed 3 years ago
1
minor syntax fixes

#50 felipeZ closed 3 years ago
1
update documentation

#49 felipeZ closed 3 years ago
1
add support for python 3.9

#48 felipeZ closed 3 years ago
1
replace set by frozenset

#47 felipeZ closed 3 years ago
1
Create single functional group filter

#46 felipeZ closed 3 years ago
1
add more functional groups to the single functional group filter

#45 felipeZ closed 3 years ago
1
implement a filter for maximum number of functional groups

#44 felipeZ closed 3 years ago
1
Feature: filter one or more anchoring groups

#43 felipeZ closed 3 years ago
2
removed unused print statement

#42 felipeZ closed 3 years ago
1
BUG: Memory error when reading billions of smiles

#41 felipeZ closed 3 years ago
0
Solve issue reading billions of molecules

#40 felipeZ closed 3 years ago
1
run molecular filters in parallel #38

#39 felipeZ closed 3 years ago
0
Parallelize the filters

#38 felipeZ closed 3 years ago
0
allow the user to change the batch size

#37 felipeZ closed 3 years ago
3
Dev

#36 felipeZ closed 3 years ago
1
Filter molecules with a single anchoring functional group

#35 felipeZ closed 3 years ago
0
restart from last batch

#34 felipeZ closed 3 years ago
1
Add a restart for screening

#33 felipeZ closed 3 years ago
1
used chunksize of 1 for the pool distributing CAT

#32 felipeZ closed 3 years ago
1
remove batches from input and use all the available CPUs

#31 felipeZ closed 3 years ago
1
used all the available CPUs to perform the screening

#30 felipeZ closed 3 years ago
1
Control the number of CPU cores to use

#29 felipeZ closed 3 years ago
1
Skip candidates for molecules without bulkiness

#28 felipeZ closed 3 years ago
1
fix small size batch issue and merge results

#27 felipeZ closed 3 years ago
1
Use CAT thread safe option

#26 felipeZ closed 3 years ago
1
Reintroduced retry to fix PLAMS file issue

#25 felipeZ closed 3 years ago
1
used absolute path to core

#24 felipeZ closed 3 years ago
1