Fix#1331: avoid crash with Q-Chem fragment

Re-enable vector.clear() to allow wrapped std::vectors to be reused

Allow public access to retrieve gradients

Fix to CopySubstructure found when running over ChEMBL

Get ECFP working

My previous iteration of periodic boundary conditions in OBMol added
an extra copy of OBUnitCell...

Add OBMol::CopySubstructure

Add stereo + obfunctions + kekulize to ruby binding

Set default to read CIFs with specified coordinates, no wrapping.

Fix#1056: remove a debug output

All the other cerr statements should be taken into account.
Some should be changed by using erro...

Using pillow instead of PIL

Fixes #1726 with reading molecules from CIF and MMCIF files.
(test forthcoming)

The problem of PIL: the latest version is of 2009 and so there are dependency problems with the ...

Test if an atom has been retrieved before calling SetPartialCharge
+ test if the number of atoms...

to avoid a segfault

Fix#1607: check dynamic cast return

Add OBMol::SetChainsPerceived(false)

fix cdxml stereo bonds

Added basic ADF Band and ADF DFTB readers

Raise a warning when coordinate is NaN

Fix#1768: Segfault upon reading GAMESS outputs of DFTB3 calculations

Apply fixes from Benoit Leblanc to address int/double type warnings.

Fix linking of python bindings

Don’t link against python on Mac, using “-undefined dynamic_lookup” to allow this.

Always ensure hybridization

Fix 1786 by changing the return value of OBResidue::GetNum()

Fix segfault due to running off the start of an iterator in PDBQT format

This addresses the NaN occuring in OBBuilder (e.g., #1792)
because a hybridization might be 0 fo...

Write atom occupancy (if present) to PDB

When calling OBMol.Separate, preserve whether aromaticity has been perceived

Fix regression in PDBQT format caused by the change to explicit hydrogen counting, and the use o...

See https://github.com/openbabel/openbabel/issues/1768#issuecomment-374051555
for bt and some ex...

Fix compile failure after recent Molden commit

* track the number of electrons in an electron core potential and read that information from Mol...

* Fixing minor things for reading ESP from log files

Use the InChI values for the average atomic mass when reading/writing isotopes

These readers only read atom positions, the unit cell,
and the electronic energy.

They were als...

* Reading different types of atomic partial charges from Gaussian log file
* Add OBPartialCharg...

Fix #1769 by correctly handling the mass difference field in MDL mol files

Kekulize hypervalent aromatic N and S