In [Add Hydrogens], you can choose from the following three methods of adding hydrogen atoms to a compound. (1) Hydrogen addition so that the acidic/basic functional group is in a dissociated state, and the method of updating the information on the formal charge. (the default method so far) (2) Hydrogen addition so that the acidic/basic functional group is in a non-dissociated state, updating the information on formal charge (3) Dissociation or non-dissociation for specific metal-coordinated structures (thiol, carboxylic acid, hydroxamic acid, tetrazole, chelate type) (3) How to update the information of hydrogen addition and formal charge to be dissociated or non-dissociated state for specific metal coordination type structures (thiol, carboxylic acid, hydroxamic acid, tetrazole, chelate type)
In [Find Pocket], the pocket search has been performed only for protein molecules, but now nucleic acid molecules are also included. However, the pocket search by Molsite still targets only protein molecules.
In [Find Pocket], a search method using sitegene was added.