GCIdentifier.jl - v0.3.10

GCIdentifier v0.3.10

Diff since v0.3.9

Merged pull requests: - Bump codecov/codecov-action from 4 to 5 (#16) (@dependabot[bot]) - Expanded SAFT-gamma-Mie group definitions (#19) (@princesswinnie1122) - Update SAFTgammaMie.jl (#22) (@Vtsoch)

Closed issues: - Issue with identifying cN (for SAFT-γ Mie) (#20) - Issue with Identifying formamide groups with UNIFAC (#21)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] 6 months ago

GCIdentifier.jl - v0.3.9

GCIdentifier v0.3.9

Diff since v0.3.8

New features:

• Support for MolecularGraph.jl v0.18

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] 10 months ago

GCIdentifier.jl - v0.3.8

GCIdentifier v0.3.8

Diff since v0.3.7

Closed issues: - getgroupsfromsmiles function ERROR (#17) - activitycoefficient function usage (#18)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] about 1 year ago

GCIdentifier.jl - v0.3.7

GCIdentifier v0.3.7

Diff since v0.3.6

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] about 1 year ago

GCIdentifier.jl - v0.3.6

GCIdentifier v0.3.6

Diff since v0.3.5

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 1 year ago

GCIdentifier.jl - v0.3.5

GCIdentifier v0.3.5

Diff since v0.3.4

Closed issues: - Group assignment failing for 1,3,5-trioxane and incorrect (when compared to literature) for 1,3-dioxane; also different for 2-MeTHF (#14)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 1 year ago

GCIdentifier.jl - v0.3.4

GCIdentifier v0.3.4

Diff since v0.3.3

Merged pull requests: - forwarding variable smiles to getexpandedgroups to avoid "variable not found error" (#15) (@thomvet)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 1 year ago

GCIdentifier.jl - v0.3.3

GCIdentifier v0.3.3

Diff since v0.3.2

Merged pull requests: - add option to allow higher order groups (#13) (@longemen3000)

Closed issues: - About ERROR: Could not find all groups (#12)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 1 year ago

GCIdentifier.jl - v0.3.2

GCIdentifier v0.3.2

Diff since v0.3.1

Merged pull requests: - Bump julia-actions/setup-julia from 1 to 2 (#10) (@dependabot[bot]) - Bump julia-actions/cache from 1 to 2 (#11) (@dependabot[bot])

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] over 1 year ago

GCIdentifier.jl - v0.3.1

GCIdentifier v0.3.1

Diff since v0.3.0

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 2 years ago

GCIdentifier.jl - v0.3.0

GCIdentifier v0.3.0

Diff since v0.2.0

Merged pull requests: - Small docstring adjustment (#8) (@moyner) - Fix typo and add a cross-reference in docstring (#9) (@moyner)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] almost 2 years ago

GCIdentifier.jl - v0.2.0

GCIdentifier v0.2.0

Diff since v0.1.0

Merged pull requests: - Add find_missing_groups function (#5) (@pw0908) - remove RDKit from dependencies (#6) (@longemen3000)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] about 2 years ago

GCIdentifier.jl - v0.1.0

GCIdentifier v0.1.0

Merged pull requests: - Updated Group Search Method (#3) (@pw0908)

Scientific Software - Peer-reviewed - Julia
Published by github-actions[bot] about 2 years ago