seoklab/nurikit

Issues

• Implement alignment algorithms

  #377 opened 2 days ago
  0

• Implement L-BFGS-B algorithm

  #373 opened 5 days ago
  0

• [BUG] smiles must write pyrrole-like structure as `[nH]`

  #364 opened 25 days ago
  0

• [BUG] strip whitespaces from pdb atom attributes

  #362 opened 25 days ago
  0

• Generate conformers from 2D graph

  #361 opened 25 days ago
  0

• Support add hydrogens

  #360 opened 25 days ago
  0

• [BUG] incorrect atom/bond type detection

  #358 opened 25 days ago
  0

• TypeError: to_mol2(): incompatible function arguments.

  #353 opened a month ago
  1

• How to remove molecule name from smiles string?

  #326 opened 5 months ago
  2

• Add "has bond/neighbor" interface

  #321 opened 5 months ago
  0

• CI: remove path restrictions for auto merge

  #308 opened 6 months ago
  0

• [BUG] fix CI config

  #306 opened 6 months ago
  0

• Make CI auto-merge compatible

  #304 opened 6 months ago
  0

• [BUG] incorrect atom/bond type detection

  #302 opened 6 months ago
  1

• [BUG] smiles does not set correct implicit hydrogen count

  #298 opened 6 months ago
  0

• Don't write substructure of mol2 by default

  #297 opened 6 months ago
  0

• [BUG] mol2 parser does not ignore training blanks

  #295 opened 6 months ago
  0

• [BUG] improve aromaticity detection

  #293 opened 6 months ago
  0

• [BUG] 2D formal charge guessing is broken

  #291 opened 6 months ago
  0

• [BUG] molecule clear* methods are unsafe when a mutator is active

  #289 opened 6 months ago
  0

• [BUG] most smiles omit non-ring single bonds between aromatic atoms

  #287 opened 6 months ago
  0

• Example notebooks

  #286 opened 6 months ago
  0

• macOS support

  #284 opened 6 months ago
  0

• Python molecule writer interface

  #283 opened 6 months ago
  0

• [BUG] mol2 writer does not escape whitespaces

  #279 opened 6 months ago
  0

• erase_hydrogens remove nontrivial hydrogens

  #278 opened 6 months ago
  0

• Implement smiles writer

  #273 opened 6 months ago
  0

• Structure canonicalization

  #272 opened 7 months ago
  0

• Kekulization of aromatic rings

  #271 opened 7 months ago
  0

• Update pre-commit CI config

  #265 opened 7 months ago
  0

• Rework writer for multithreading

  #264 opened 7 months ago
  0

• Bump pybind11 version to 2.12

  #263 opened 7 months ago
  0

• Stable & fast & uniform hash function for fingerprints

  #260 opened 7 months ago
  0

• Implement sdf writer

  #258 opened 7 months ago
  0

• Update documentation build procedure

  #251 opened 7 months ago
  0

• Update pre-commit CI

  #250 opened 7 months ago
  1

• Implement mol2 writer

  #249 opened 7 months ago
  0

• Throw parse failure error with ~10 lines of context

  #242 opened 7 months ago
  0

• Implement sdf parser

  #241 opened 7 months ago
  0

• Refine project metadata

  #240 opened 7 months ago
  1

• Update build config

  #238 opened 7 months ago
  0

• Inspect output of recent CI failure

  #236 opened 7 months ago
  0

• Provide more python interfaces

  #231 opened 7 months ago
  0

• Provide richer python API

  #221 opened 7 months ago
  0

• Fetch node/edge data lazily

  #216 opened 8 months ago
  0

• Update github actions workflows

  #212 opened 8 months ago
  0

• Store edges of graph in vector, not list

  #210 opened 8 months ago
  0

• Rework TransformIterator to support generic functors and member function pointers

  #187 opened 10 months ago
  0

• Make all matrices column-major

  #186 opened 8 months ago
  0

• Detection of atom/bonds from molecular geometry

  #180 opened 8 months ago
  0