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Pull requests list

BUG: Fixed an issue where the core_atom key was not properly passed on bug Something isn't working
#77 by BvB93 was merged Mar 3, 2021 Loading…
@BvB93
1
BUG: Fixed an issue where the core_atom key was not properly parsed bug Something isn't working
#76 by BvB93 was merged Mar 2, 2021 Loading…
@BvB93
1
ENH: Made the symbol_y parameter optional enhancement New feature or request
#75 by BvB93 was merged Feb 25, 2021 Loading…
@BvB93
1
ENH: Add the r_max parameter to the dissociate_bulk recipe enhancement New feature or request
#74 by BvB93 was merged Feb 24, 2021 Loading…
@BvB93
1
ENH: Add a recipe for removing XY fragments from the bulk of a molecule enhancement New feature or request
#73 by BvB93 was merged Feb 23, 2021 Loading…
@BvB93
1
ENH: Update the default CDFT settings enhancement New feature or request
#71 by BvB93 was merged Dec 18, 2020 Loading…
1
MAINT: Raise a NotImplementedError when calculating the bulkiness with <2 anchor atoms
#70 by BvB93 was merged Nov 25, 2020 Loading…
@BvB93
1
ENH: Allow access to the h_lim and d parameters in the bulkiness workflow enhancement New feature or request
#69 by BvB93 was merged Nov 23, 2020 Loading…
@BvB93
1
MAINT: Relax the PLAMS version requirement
#68 by BvB93 was merged Nov 23, 2020 Loading…
@BvB93
1
ENH: Added a recipe for calculating rotational and translational entropies enhancement New feature or request
#67 by BvB93 was merged Nov 16, 2020 Loading…
@BvB93
1
Explicitly disable the frozen core approximation when running CDFT
#66 by BvB93 was merged Oct 27, 2020 Loading…
@BvB93
2
MAINT: Fix a capitalization issue bug Something isn't working
#65 by BvB93 was merged Oct 27, 2020 Loading…
1
1
Calculate the pKa when running the COSMO-RS workflow enhancement New feature or request
#63 by BvB93 was merged Oct 27, 2020 Loading…
1
@BvB93
1
TST: Switch from travis to github actions Tests Updated the unit-tests
#62 by BvB93 was merged Oct 26, 2020 Loading…
1
@BvB93
1
ENH: Extract and report the octanol/water partition coefficient (LogP) enhancement New feature or request
#61 by BvB93 was merged Oct 26, 2020 Loading…
@BvB93
Nano-CAT 0.6.1 enhancement New feature or request
#57 by BvB93 was merged Jun 3, 2020 Loading…
1
@BvB93
Nano-CAT 0.6.0 enhancement New feature or request
#56 by BvB93 was merged Jun 3, 2020 Loading…
@BvB93
Nano-CAT 0.5.4 enhancement New feature or request
#54 by BvB93 was merged May 29, 2020 Loading…
1
@BvB93
Nano-CAT 0.5.3 enhancement New feature or request
#52 by BvB93 was merged May 29, 2020 Loading…
2 tasks done
1
@BvB93
Nano-CAT 0.5.2 enhancement New feature or request
#51 by BvB93 was merged May 27, 2020 Loading…
1
@BvB93
Nano-CAT 0.5.1 enhancement New feature or request
#48 by BvB93 was merged May 12, 2020 Loading…
@BvB93
Added the invert_idx parameter enhancement New feature or request
#47 by BvB93 was merged Mar 20, 2020 Loading…
@BvB93
Updated the get_lig_charge() recipe enhancement New feature or request
#46 by BvB93 was merged Mar 20, 2020 Loading…
@BvB93
Coordination number workflow enhancement New feature or request
#45 by BvB93 was merged Mar 30, 2020 Loading…
@BvB93 @juliette1996
18
Added a short recipe for calculating and rescaling ligand charges enhancement New feature or request
#44 by BvB93 was merged Mar 20, 2020 Loading…
1
@BvB93
ProTip! What’s not been updated in a month: updated:<2025-11-15.