openforcefield/openff-fragmenter issues and pull requests

#166 - Remove use of `pkg_resources`

Pull Request - State: closed - Opened by mattwthompson about 1 year ago - 1 comment

#165 - Test on Pydantic v1 and v2

Pull Request - State: closed - Opened by mattwthompson about 1 year ago - 3 comments

#164 - Fail OpenEye checks if installed but not licensed

Pull Request - State: closed - Opened by mattwthompson about 1 year ago - 1 comment

#163 - Skip OpenEye functions if license not found, even if installed

Issue - State: closed - Opened by mattwthompson about 1 year ago

#162 - Update CI

Pull Request - State: closed - Opened by mattwthompson about 1 year ago - 1 comment

#161 - Lint

Pull Request - State: closed - Opened by mattwthompson about 1 year ago - 2 comments

#160 - Use xtb for the WBO

Issue - State: open - Opened by jthorton over 1 year ago - 1 comment

#159 - Bump codecov/codecov-action from 3.1.1 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 2 comments
Labels: dependencies

#158 - Bump codecov/codecov-action from 3.1.1 to 3.1.3

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#157 - Add link to OpenFF install guide

Pull Request - State: closed - Opened by Yoshanuikabundi over 1 year ago - 2 comments

#156 - Bump codecov/codecov-action from 3.1.1 to 3.1.2

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#155 - Bump actions/setup-python from 4.3.1 to 4.5.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#154 - Bump actions/setup-python from 4.3.1 to 4.4.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 2 comments
Labels: dependencies

#153 - Bump actions/setup-python from 4.2.0 to 4.3.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#153 - Bump actions/setup-python from 4.2.0 to 4.3.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#152 - Bump actions/setup-python from 4.2.0 to 4.3.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 2 comments
Labels: dependencies

#151 - Fix test_depiction now that toolkit doesn't handle radicals

Pull Request - State: closed - Opened by j-wags about 2 years ago - 2 comments

#150 - Bump codecov/codecov-action from 3.1.0 to 3.1.1

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#149 - Switch to micromamba in CI

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#149 - Switch to micromamba in CI

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#148 - Remove deprecation warning in example

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#148 - Remove deprecation warning in example

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#147 - Update CI and test environment for OpenFF Toolkit 0.11.0

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#146 - Bump actions/setup-python from 3.1.2 to 4.2.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#146 - Bump actions/setup-python from 3.1.2 to 4.2.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#145 - Bump actions/setup-python from 3.1.2 to 4.1.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 2 comments
Labels: dependencies

#144 - Bump actions/setup-python from 3.1.2 to 4.0.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 2 comments
Labels: dependencies

#144 - Bump actions/setup-python from 3.1.2 to 4.0.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 2 comments
Labels: dependencies

#143 - Docs update

Pull Request - State: closed - Opened by Yoshanuikabundi over 2 years ago - 1 comment

#143 - Docs update

Pull Request - State: closed - Opened by Yoshanuikabundi over 2 years ago - 1 comment

#142 - Docs update

Pull Request - State: closed - Opened by Yoshanuikabundi over 2 years ago - 3 comments

#141 - Bump codecov/codecov-action from 2.1.0 to 3.1.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#140 - Bump actions/setup-python from 2.3.2 to 3.1.2

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#139 - Bump codecov/codecov-action from 2.1.0 to 3.0.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#138 - Bump actions/setup-python from 2.3.2 to 3.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#137 - Bump codecov/codecov-action from 2.1.0 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#136 - Bump actions/setup-python from 2.3.2 to 3.1.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#136 - Bump actions/setup-python from 2.3.2 to 3.1.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#135 - Bump actions/checkout from 2 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#134 - Bump actions/setup-python from 2.3.2 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#133 - Bump actions/setup-python from 2.2.2 to 2.3.2

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#132 - Bump actions/setup-python from 2.2.2 to 2.3.1

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#131 - Bump actions/setup-python from 2.2.2 to 2.3.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#131 - Bump actions/setup-python from 2.2.2 to 2.3.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#130 - Use single conformer WBOs if ELF fails

Pull Request - State: closed - Opened by j-wags almost 3 years ago - 3 comments

#129 - Provide a way to map from `WBOFragmenter` input molecule to parent molecule

Issue - State: open - Opened by j-wags almost 3 years ago - 1 comment
Labels: enhancement

#128 - `find_rotatable_bonds` fails unless an atom map is present

Issue - State: closed - Opened by j-wags almost 3 years ago - 1 comment
Labels: documentation

#127 - Fragmentation issue because of stereochem when the bond involves Sulfur

Issue - State: open - Opened by rvkrishnan30 almost 3 years ago - 3 comments
Labels: question

#126 - fragmented molecule atom mapping rearrangement

Issue - State: closed - Opened by ldamore almost 3 years ago - 3 comments

#125 - Bump codecov/codecov-action from 2.0.1 to 2.1.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 1 comment
Labels: dependencies

#125 - Bump codecov/codecov-action from 2.0.1 to 2.1.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 1 comment
Labels: dependencies

#124 - Bump codecov/codecov-action from 2.0.1 to 2.0.3

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 2 comments
Labels: dependencies

#123 - Fix #118

Pull Request - State: closed - Opened by jthorton about 3 years ago - 3 comments

#122 - Pin sphinx to 4.0.2 for `nbsphinx` compatability

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 1 comment

#121 - Bump codecov/codecov-action from 2.0.1 to 2.0.2

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 2 comments
Labels: dependencies

#120 - Allow custom rotatable bond definitions

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 2 comments

#120 - Allow custom rotatable bond definitions

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 2 comments

#119 - Bump codecov/codecov-action from 1.5.0 to 2.0.1

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 2 comments
Labels: dependencies

#118 - Grow fragments when stereochemistry can not be fixed

Issue - State: closed - Opened by jthorton about 3 years ago

#118 - Grow fragments when stereochemistry can not be fixed

Issue - State: closed - Opened by jthorton about 3 years ago

#117 - Bump codecov/codecov-action from 1.5.0 to 1.5.2

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 2 comments
Labels: dependencies

#116 - Update the RTD module path

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago

#116 - Update the RTD module path

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago

#115 - Update the README with additional instructions

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago

#114 - Mark the regression tests as slow

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#113 - Migrate to the OpenFF namespace

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#113 - Migrate to the OpenFF namespace

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#112 - Regression tests

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#111 - Fix Pfizer fragmenter returning incorrect parent

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#111 - Fix Pfizer fragmenter returning incorrect parent

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#110 - Bump codecov/codecov-action from 1 to 1.5.0

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 2 comments
Labels: dependencies

#109 - Bump conda-incubator/setup-miniconda from 2 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 2 comments
Labels: dependencies

#108 - Bump actions/checkout from 2 to 2.3.4

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 3 comments
Labels: dependencies

#108 - Bump actions/checkout from 2 to 2.3.4

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 3 comments
Labels: dependencies

#107 - Fix documentation building on RTD

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago

#106 - Add argument to set the toolkit registry

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#105 - Rename `get_fgroup_smarts` to `default_functional_groups`

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#104 - Install the OFF toolkit from C-F for the CI

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#103 - Refactor the external API to use Pydantic models

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 3 comments

#102 - Begin to make fragmenter stateless

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#102 - Begin to make fragmenter stateless

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#101 - Fix CI README badge

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago

#100 - Re-enable GHA on master

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago

#99 - Bump actions/setup-python from v2.1.4 to v2.2.2

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 7 comments
Labels: dependencies

#98 - Make fragmenters stateless

Issue - State: closed - Opened by SimonBoothroyd over 3 years ago

#97 - Refactor into an OpenFF namespace

Issue - State: closed - Opened by SimonBoothroyd over 3 years ago