Beispiel #1
0
def trappeua_O_est(atom):
    for neighbor in atom.bond_partners:
        if check_atom(neighbor, 'C2_est'):
            return True
    return False
Beispiel #2
0
def opls_279(atom):
    """AA H-alpha in aldehyde & formamide """
    return check_atom(atom.bond_partners[0], [232, 277])
Beispiel #3
0
def opls_1007(atom):
    """Silica surface hydroxyl oxygen """
    for neighbor in atom.bond_partners:
        if check_atom(neighbor, [1002,1003,1009,1010,1012]):
            return True
Beispiel #4
0
def opls_144(atom):
    """alkene H (H-C=) """
    # Make sure that the carbon is an alkene carbon.
    rule_ids = [141, 142, 143]
    return check_atom(atom.bond_partners[0], rule_ids)
Beispiel #5
0
def opls_185(atom):
    """H(COR): alpha H ether """
    rule_ids = [181, 182, 183]
    return check_atom(atom.bond_partners[0], rule_ids)
Beispiel #6
0
def opls_279(atom):
    """AA H-alpha in aldehyde & formamide """
    # TODO: 232 needs to blacklist 277
    return check_atom(atom.neighbors[0], [232, 277])
Beispiel #7
0
def opls_185(atom):
    """H(COR): alpha H ether """
    rule_ids = [181, 182, 183, 184]
    return check_atom(atom.neighbors[0], rule_ids)
Beispiel #8
0
def opls_144(atom):
    """alkene H (H-C=) """
    # Make sure that the carbon is an alkene carbon.
    rule_ids = [141, 142, 143]
    return check_atom(atom.neighbors[0], rule_ids)
Beispiel #9
0
def opls_279(atom):
    """AA H-alpha in aldehyde & formamide """
    # TODO: 232 needs to blacklist 277
    return check_atom(atom.neighbors[0], [232, 277])
Beispiel #10
0
def opls_185(atom):
    """H(COR): alpha H ether """
    rule_ids = [181, 182, 183, 184]
    return check_atom(atom.neighbors[0], rule_ids)