RxnWeaver/RxnWeaver issues and pull requests

#68 - Change the name of the repository to title case in import paths

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#67 - Fix a bug in the addition of atoms to a ring.

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#66 - Introduce `Molecule`'s event loop and global cache

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#65 - Refine message structures for molecules

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#64 - Introduce messages to and from `Molecule`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#63 - Prepare `Molecule` to run in its own goroutine

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#62 - Added few more examples for Aromatic Rings.

Pull Request - State: closed - Opened by ravi-ojus over 9 years ago

#61 - Add a document describing coding conventions

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#60 - Add a method to `Molecule` to create a new bond builder

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#59 - Introduce a builder for `Bond`, to be used by input readers

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#58 - Change `AtomBuilder` to know its molecule

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#57 - Introduce a builder for `Atom`, to be used by input readers

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#56 - Make atom, bond, ring and ring system private to `molecule`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#55 - Added examples of Aromatic and Non-Aromatic rings with references.

Pull Request - State: closed - Opened by ravi-ojus over 9 years ago

#54 - Add a few more members to `Molecule`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#53 - Implement ring system, including aromaticity determination

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#52 - Add a few convenience methods to `Ring`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#51 - Implement ring aromaticity determination

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#50 - Add more methods related to rings

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#49 - Add a few more utility methods to `Atom`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#48 - Add unsaturation calculation and a few convenience methods for `Atom`

Pull Request - State: closed - Opened by js-ojus over 9 years ago - 1 comment

#47 - Completed adding valence for all elements in periodic table.

Pull Request - State: closed - Opened by ravi-ojus over 9 years ago

#46 - Rename a few members of `Atom` for consistency

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#45 - Added List of Oxidation States upto element 108.

Pull Request - State: closed - Opened by ravi-ojus over 9 years ago

#44 - Move molecule's data into its own package

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#43 - Make better use of bitmaps of bonds and rings in `Atom`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#42 - Added Electronegativity for Elements in Periodic Table.

Pull Request - State: closed - Opened by ravi-ojus over 9 years ago

#41 - Start using bitmaps to track bonds and rings of atoms

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#40 - Add electronegativity as a property of elements

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#39 - Add more methods related to rings

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#38 - Add `github.com/willf/bitset` as a dependency

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#37 - Begin implementing `Ring`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#36 - Add a few methods related to an atom's neighbours

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#35 - Add a visible Travis status flag to `README`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#34 - Add a function to check if an atom is a junction

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#33 - Add a Travis configuration file

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#32 - Fix a bug in pi electrons calculation

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#31 - Implement calculation of an atom's delocalised pi electrons

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#30 - Begin implementing `Atom`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#29 - Add program-wide constants and enum definitions

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#28 - Add an array in `PeriodicTable` to map atomic numbers to symbols

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#27 - Add names for `H2`, `H3`, query atoms in `PeriodicTable`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#26 - Add element names, and the last six elements in `PeriodicTable`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#25 - Add a periodic table of elements, as a map

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#24 - Add a struct for representing chemical elements

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#23 - Changed `.gitignore` to suit Go

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#22 - Add detection of rings and ring systems

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#21 - Add a note about atom-atom distance and path matrices

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#20 - Add a document about aromaticity determination

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#19 - Adjust the keywords in `README.md`

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#18 - Clarify the need to store atom input IDs too in bonds

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#17 - Add subsections on rings and ring systems

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#16 - Add a small algorithm for calculation of normalised atom IDs

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#15 - Elaborate atom adjacency lists and the role of CIP priorities

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#14 - Elaborate atom and bond information held and tracked

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#13 - Add a document describing a molecule's normal form

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#12 - Expand the tetrahedral scenario to include unknown parity

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#11 - Clarify how 0-D, 2-D and 3-D coordinates are employed

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#10 - Remove the now-unnecessary description of bond vectors

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#9 - Bring stereo parity types more in line with those in InChI

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#8 - Add keywords to `README` for better searchability of the project

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#7 - Cover major stereo configurations

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#6 - Add more description to stereo configuration document

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#5 - Clarify a few sections; add a couple

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#4 - Bring stereo parity types more in line with those in InChI

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#3 - Change formatting, and modify the pseudocode

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#2 - Several minor modifications and corrections to the stereo document.

Pull Request - State: closed - Opened by js-ojus over 9 years ago

#1 - WIP design for stereo parity determination

Pull Request - State: closed - Opened by js-ojus over 9 years ago

GitHub / RxnWeaver/RxnWeaver issues and pull requests