mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
10fbd483bb
* Add parameter to skip proximity bonding during PDB reading * Test proximityBonding flag * Remove multivalent Hs and bonds to metals in PDB * Add tests for multivalent Hs and metal unbinding * Remove covalent bonds to waters * Test unbinding of HOHs * Refactor funxtions * Rename flag for cosistency * Include flavor in double bond perception * Add metalorganic test (APW ligand) * Validate input foe IsBlacklistedPair and minor changes.
20 lines
733 B
Plaintext
20 lines
733 B
Plaintext
Testing X queries
|
|
Mrv1722703051710352D
|
|
|
|
7 7 0 0 0 0 999 V2000
|
|
4.4643 2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7498 2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.7498 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4643 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1788 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.1788 2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
5.8932 2.9455 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1 2 1 0 0 0 0
|
|
2 3 2 0 0 0 0
|
|
3 4 1 0 0 0 0
|
|
4 5 2 0 0 0 0
|
|
5 6 1 0 0 0 0
|
|
1 6 2 0 0 0 0
|
|
6 7 1 0 0 0 0
|
|
M END
|