Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / openforcefield/smirnoff99Frosst issues and pull requests

#107 - Update miniconda URL

Pull Request - State: closed - Opened by mattwthompson almost 5 years ago

#106 - Same periodicity specified twice for a single torsion in smirnoff99Frosst-1.1.0.offxml

Issue - State: closed - Opened by coleb almost 5 years ago - 4 comments

#105 - t47 barrier height possibly too small

Issue - State: closed - Opened by diogomart about 5 years ago - 3 comments

#104 - Unclear use of idivf

Issue - State: open - Opened by diogomart over 5 years ago - 4 comments

#103 - Provide provenance info for ion parameters

Issue - State: open - Opened by j-wags over 5 years ago - 3 comments

#102 - [WIP] Temporarily add angle a21b test parameter

Pull Request - State: closed - Opened by davidlmobley over 5 years ago

#101 - Add expected-failure test

Pull Request - State: closed - Opened by j-wags over 5 years ago

#100 - Adds DOI info for 1.1.0 release

Pull Request - State: closed - Opened by j-wags over 5 years ago

#99 - smirnoff99Frosst-1.1.0

Pull Request - State: closed - Opened by j-wags over 5 years ago

#97 - Standard release process

Issue - State: open - Opened by j-wags over 5 years ago

#96 - [WIP] Add all previous version of smirnoff99Frosst and test conda-install

Pull Request - State: closed - Opened by j-wags over 5 years ago - 1 comment

#95 - Bad C-O single bond length for ethers

Issue - State: open - Opened by cbayly13 over 5 years ago - 4 comments

#93 - Fix missing torsion issue from Roche set

Issue - State: open - Opened by davidlmobley over 5 years ago

#92 - Possible issues with out-of-plane aryl amines in minimized geometries

Issue - State: open - Opened by jchodera over 5 years ago
Labels: potential bug

#91 - Convert to cookiecutter build system and add entry point mechanism for OpenFF toolkit

Pull Request - State: closed - Opened by andrrizzi over 5 years ago - 9 comments

#90 - Fix typo in parameter `t56`

Pull Request - State: closed - Opened by bannanc almost 6 years ago - 2 comments

#89 - Fix typo in t56

Issue - State: closed - Opened by bannanc almost 6 years ago - 1 comment

#88 - Should license be CC BY 4.0, rather than MIT?

Issue - State: closed - Opened by jchodera almost 6 years ago - 4 comments

#87 - Update README with new Version information and change to cc-by-4.0 license

Pull Request - State: closed - Opened by bannanc almost 6 years ago - 5 comments

#86 - Fix human error in order of smirnoff parameters

Pull Request - State: closed - Opened by bannanc almost 6 years ago - 1 comment

#85 - Fix 5-membered ring angle parameter and README links

Pull Request - State: closed - Opened by bannanc about 6 years ago - 1 comment

#84 - Possible issue with angle parameter involving five-membered rings

Issue - State: closed - Opened by hjuinj about 6 years ago - 10 comments

#83 - Update CH bond parameter and README

Pull Request - State: closed - Opened by bannanc over 6 years ago - 2 comments

#82 - Update README

Issue - State: closed - Opened by bannanc over 6 years ago - 3 comments

#81 - potential human error with respect to C-H bond for triple bonded carbon

Issue - State: closed - Opened by davidlmobley over 6 years ago - 4 comments

#80 - Update README.md to fix formatting error

Pull Request - State: closed - Opened by mikemhenry over 6 years ago

#78 - Can we control the author list on Zendo?

Issue - State: open - Opened by bannanc over 6 years ago - 2 comments
Labels: question

#77 - Make torsions next to nitro groups consistent

Issue - State: open - Opened by bannanc over 6 years ago

#76 - Pass atom "identifier" to ParmEd

Issue - State: closed - Opened by slochower almost 7 years ago - 2 comments

#75 - Update details for 1.0.7 release

Pull Request - State: closed - Opened by davidlmobley almost 7 years ago - 1 comment

#74 - Add hydroxyl hydrogen radii, remove generics, update for 1.0.7 release

Pull Request - State: closed - Opened by davidlmobley almost 7 years ago - 1 comment

#73 - Many bonds are being assigned wildcard parameters in alpha-cyclodextrin

Issue - State: closed - Opened by slochower almost 7 years ago - 10 comments

#72 - Remove generic parameters from this ffxml file

Issue - State: closed - Opened by bannanc about 7 years ago - 12 comments

#71 - Address poor behavior with ethers and amines with halogens

Issue - State: closed - Opened by bannanc about 7 years ago - 5 comments

#70 - add version 1.0.6 links to README

Pull Request - State: closed - Opened by bannanc about 7 years ago - 2 comments

#69 - very minor typo in README

Pull Request - State: closed - Opened by bannanc about 7 years ago

#68 - Updates for 1.0.6 release

Pull Request - State: closed - Opened by bannanc about 7 years ago - 2 comments

#67 - Add parameter assignment/energy comparison tests

Issue - State: open - Opened by bannanc about 7 years ago - 9 comments
Labels: enhancement

#66 - Add cyclobutane parameters which produce puckered ring

Pull Request - State: closed - Opened by bannanc about 7 years ago - 1 comment

#65 - Add cyclobutane parameters which produce puckered ring

Issue - State: closed - Opened by bannanc about 7 years ago - 17 comments

#64 - Protonated carbonyl parameters

Issue - State: open - Opened by bannanc about 7 years ago

#63 - How do we Validate changes in SMIRNOFF?

Issue - State: open - Opened by bannanc about 7 years ago - 1 comment
Labels: enhancement, question

#62 - Possible mis-ordering in carbonyl bond parameters

Issue - State: closed - Opened by bannanc about 7 years ago - 11 comments

#61 - Adjust hydroxyl hydrogen to have a small radius, requires more research

Issue - State: closed - Opened by bannanc over 7 years ago - 8 comments

#60 - SMIRNOFF release after Spring/Summer Pull Requests

Issue - State: closed - Opened by bannanc over 7 years ago - 6 comments

#59 - Update to include default monovalent ion parameters

Pull Request - State: closed - Opened by davidlmobley over 7 years ago

#58 - Update setup.py to install ALL files

Pull Request - State: closed - Opened by bannanc over 7 years ago - 2 comments

#57 - replace 'R' with 'x'

Pull Request - State: closed - Opened by bannanc over 7 years ago - 1 comment

#56 - Conda install location question

Issue - State: closed - Opened by bannanc over 7 years ago - 8 comments
Labels: question

#55 - README smirnoff typo

Issue - State: closed - Opened by bannanc over 7 years ago - 2 comments

#54 - Change 'R' to 'x' to be RDKit compatible

Issue - State: closed - Opened by bannanc over 7 years ago - 3 comments

#53 - XML tag

Issue - State: closed - Opened by davidlmobley almost 8 years ago - 4 comments

#52 - Fix "[#1:1]-[#6X4]~[*;+1;+2]"

Pull Request - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#51 - Change `[#1:1]-[#6X4]~[*;+1;+2]` to `[#1:1]-[#6X4]~[*+1,*+2]`

Issue - State: closed - Opened by bannanc almost 8 years ago - 3 comments

#50 - Conda installing on different channels

Issue - State: closed - Opened by bannanc almost 8 years ago - 15 comments
Labels: question

#49 - Parameters that need further investigation

Issue - State: open - Opened by bannanc almost 8 years ago

#48 - Smiff typo

Pull Request - State: closed - Opened by bannanc almost 8 years ago

#47 - pull in master

Pull Request - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#46 - Elements and Functional Groups Currently not covered

Issue - State: open - Opened by bannanc almost 8 years ago - 5 comments

#45 - Update for ongoing development

Pull Request - State: closed - Opened by davidlmobley almost 8 years ago

#44 - Handle version in SMIRNOFF XML files (and renaming from SMIRFF)

Issue - State: open - Opened by bannanc almost 8 years ago - 2 comments

#43 - rename to smirnoff and add changes in smarty pull request

Pull Request - State: closed - Opened by bannanc almost 8 years ago - 4 comments

#42 - CT-Nitro group N torsion

Issue - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#41 - Torsions around non-single C~S bonds

Issue - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#40 - Confusing trivalent sulfur that shouldn't get a generic but does

Issue - State: closed - Opened by bannanc almost 8 years ago - 6 comments

#39 - torsions around Positively charged aromatic nitrogens

Issue - State: closed - Opened by bannanc almost 8 years ago - 6 comments

#38 - Change order to appropriately type Carboxylates

Issue - State: closed - Opened by bannanc almost 8 years ago - 5 comments

#37 - Discussion on odd C~O bonds like Carbon Dioxide and Carbon Monoxide

Issue - State: closed - Opened by bannanc almost 8 years ago - 6 comments

#36 - Confusing angle in nitro like group

Issue - State: closed - Opened by bannanc almost 8 years ago - 3 comments

#35 - Update name of repo in README to smirnoff99frosst

Pull Request - State: closed - Opened by davidlmobley almost 8 years ago - 2 comments

#34 - Parameters that should be more generic

Issue - State: closed - Opened by bannanc almost 8 years ago - 7 comments

#33 - S-Halogen (not in parm99/parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 2 comments

#32 - Torsions around P-N (not in Parm99/Parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 14 comments

#31 - Missing some S-H bonds

Issue - State: closed - Opened by bannanc almost 8 years ago - 2 comments

#30 - Tellurium parameters (not in AMBER)

Issue - State: closed - Opened by bannanc almost 8 years ago - 6 comments

#28 - Fix pre-link script warning?

Issue - State: closed - Opened by nathanmlim almost 8 years ago - 1 comment

#27 - Missing divalent carbon to halogens

Issue - State: closed - Opened by bannanc almost 8 years ago - 3 comments

#26 - P-Halogens bond (not in parm99/parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 7 comments

#25 - Silicon parameters (not in AMBER)

Issue - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#24 - Halogens-N bond (not in Parm99/Parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 8 comments

#23 - *-O-O-* Torsion (not in parm99/parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 7 comments

#22 - Boron parameters (not in AMBER)

Issue - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#21 - H-P bonds (not in parm99/parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 4 comments

#20 - S-P bonds (not in parm99/parm@Frosst)

Issue - State: closed - Opened by bannanc almost 8 years ago - 2 comments

#19 - Conda installable

Pull Request - State: closed - Opened by nathanmlim almost 8 years ago - 1 comment

#18 - Update README.md to include latest zenodo DOI.

Pull Request - State: closed - Opened by davidlmobley almost 8 years ago

#17 - Update README.md to reflect latest changes

Pull Request - State: closed - Opened by davidlmobley almost 8 years ago

#16 - Fixing Date

Pull Request - State: closed - Opened by bannanc almost 8 years ago - 1 comment

#15 - More general ether torsion

Pull Request - State: closed - Opened by bannanc almost 8 years ago - 2 comments

#14 - Investigating generic parameters assigned to DrugBank Molecules

Issue - State: closed - Opened by bannanc almost 8 years ago - 21 comments

#13 - Make forcefield conda installable

Issue - State: closed - Opened by davidlmobley almost 8 years ago - 5 comments

#12 - Rename as per smarty issue

Issue - State: closed - Opened by davidlmobley about 8 years ago - 3 comments

#11 - Fix smirks for C -OS bond length

Pull Request - State: closed - Opened by davidlmobley over 8 years ago

#10 - Investigate four-membered ring parameters

Issue - State: closed - Opened by davidlmobley over 8 years ago - 1 comment

#9 - Switch to MIT license for OpenMM compatibility.

Pull Request - State: closed - Opened by davidlmobley over 8 years ago

#8 - Update README.md with Zenodo DOI.

Pull Request - State: closed - Opened by davidlmobley over 8 years ago