Color Surface by Electrostatic Potential

[BradyAJohnston]

Color Surface by Electrostatic Potential

[BradyAJohnston]

Hi @HicksChadW, thanks for the feature request! This should be easily enough to be implemented. All that is really required is a dictionary or table of electrostatics for each atom that I can use as a lookup table. Once I have that then have that information inside of Blender will be easy enough.

I've had a quick google around (but certainly not any kind of thoroughness) and couldn't quickly find any such resource. Do you know of a table / list / dictionary of electrostatics for various atoms in a structure? I figure it would change depending on the pH the structure is in etc, but anything to go on would be great.

[tubiana]

To have a realistic electrostatic potentiel, it requiers calculation based on the geometry of the molecule (because the electrostatic can change depending the environment).
ChimeraX has a fast Coulombic interaction potential, described here : https://www.cgl.ucsf.edu/chimerax/docs/user/commands/coulombic.html.
But the good news : in their calculation their use the charge of each atoms (at least 1 definition of the charge..). By digging their code I found this :
https://github.com/RBVI/ChimeraX/blob/8f0c8bd91fd299687c1893deb23f1e8820e3bbc6/src/bundles/add_charge/src/data.py#L4 : a dictionnary of charge for every amino acids (and more) and atoms.

I think it can be a good start, without calling that "electrostatic potential" but more "color by charge".

[tubiana]

Hi again!

I have extracted the charge of every atoms of every residue in the Amber force field (definition : all_amino94.lib]
(atoms name in Amber format)

EDIT : I have cleanup the code (removed usage of double and simple quote)

{
  'ALA': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0337,  'HA': 0.0823,  'CB': -0.1825,  'HB1': 0.0603,  'HB2': 0.0603,  'HB3': 0.0603,  'C': 0.5973,  'O': -0.5679},
 'ARG': {'N': -0.3479,  'H': 0.2747,  'CA': -0.2637,  'HA': 0.156,  'CB': -0.0007,  'HB2': 0.0327,  'HB3': 0.0327,  'CG': 0.039,  'HG2': 0.0285,  'HG3': 0.0285,  'CD': 0.0486,  'HD2': 0.0687,  'HD3': 0.0687,  'NE': -0.5295,  'HE': 0.3456,  'CZ': 0.8076,  'NH1': -0.8627,  'HH11': 0.4478,  'HH12': 0.4478,  'NH2': -0.8627,  'HH21': 0.4478,  'HH22': 0.4478,  'C': 0.7341,  'O': -0.5894},
 'ASH': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0341,  'HA': 0.0864,  'CB': -0.0316,  'HB2': 0.0488,  'HB3': 0.0488,  'CG': 0.6462,  'OD1': -0.5554,  'OD2': -0.6376,  'HD2': 0.4747,  'C': 0.5973,  'O': -0.5679},
 'ASN': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0143,  'HA': 0.1048,  'CB': -0.2041,  'HB2': 0.0797,  'HB3': 0.0797,  'CG': 0.713,  'OD1': -0.5931,  'ND2': -0.9191,  'HD21': 0.4196,  'HD22': 0.4196,  'C': 0.5973,  'O': -0.5679},
 'ASP': {'N': -0.5163,  'H': 0.2936,  'CA': 0.0381,  'HA': 0.088,  'CB': -0.0303,  'HB2': -0.0122,  'HB3': -0.0122,  'CG': 0.7994,  'OD1': -0.8014,  'OD2': -0.8014,  'C': 0.5366,  'O': -0.5819},
 'CYM': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0351,  'HA': 0.0508,  'CB': -0.2413,  'HB3': 0.1122,  'HB2': 0.1122,  'SG': -0.8844,  'C': 0.5973,  'O': -0.5679},
 'CYS': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0213,  'HA': 0.1124,  'CB': -0.1231,  'HB2': 0.1112,  'HB3': 0.1112,  'SG': -0.3119,  'HG': 0.1933,  'C': 0.5973,  'O': -0.5679},
 'CYX': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0429,  'HA': 0.0766,  'CB': -0.079,  'HB2': 0.091,  'HB3': 0.091,  'SG': -0.1081,  'C': 0.5973,  'O': -0.5679},
 'GLH': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0145,  'HA': 0.0779,  'CB': -0.0071,  'HB2': 0.0256,  'HB3': 0.0256,  'CG': -0.0174,  'HG2': 0.043,  'HG3': 0.043,  'CD': 0.6801,  'OE1': -0.5838,  'OE2': -0.6511,  'HE2': 0.4641,  'C': 0.5973,  'O': -0.5679},
 'GLN': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0031,  'HA': 0.085,  'CB': -0.0036,  'HB2': 0.0171,  'HB3': 0.0171,  'CG': -0.0645,  'HG2': 0.0352,  'HG3': 0.0352,  'CD': 0.6951,  'OE1': -0.6086,  'NE2': -0.9407,  'HE21': 0.4251,  'HE22': 0.4251,  'C': 0.5973,  'O': -0.5679},
 'GLU': {'N': -0.5163,  'H': 0.2936,  'CA': 0.0397,  'HA': 0.1105,  'CB': 0.056,  'HB2': -0.0173,  'HB3': -0.0173,  'CG': 0.0136,  'HG2': -0.0425,  'HG3': -0.0425,  'CD': 0.8054,  'OE1': -0.8188,  'OE2': -0.8188,  'C': 0.5366,  'O': -0.5819},
 'GLY': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0252,  'HA2': 0.0698,  'HA3': 0.0698,  'C': 0.5973,  'O': -0.5679},
 'HID': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0188,  'HA': 0.0881,  'CB': -0.0462,  'HB2': 0.0402,  'HB3': 0.0402,  'CG': -0.0266,  'ND1': -0.3811,  'HD1': 0.3649,  'CE1': 0.2057,  'HE1': 0.1392,  'NE2': -0.5727,  'CD2': 0.1292,  'HD2': 0.1147,  'C': 0.5973,  'O': -0.5679},
 'HIE': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0581,  'HA': 0.136,  'CB': -0.0074,  'HB2': 0.0367,  'HB3': 0.0367,  'CG': 0.1868,  'ND1': -0.5432,  'CE1': 0.1635,  'HE1': 0.1435,  'NE2': -0.2795,  'HE2': 0.3339,  'CD2': -0.2207,  'HD2': 0.1862,  'C': 0.5973,  'O': -0.5679},
 'HIP': {'N': -0.3479,  'H': 0.2747,  'CA': -0.1354,  'HA': 0.1212,  'CB': -0.0414,  'HB2': 0.081,  'HB3': 0.081,  'CG': -0.0012,  'ND1': -0.1513,  'HD1': 0.3866,  'CE1': -0.017,  'HE1': 0.2681,  'NE2': -0.1718,  'HE2': 0.3911,  'CD2': -0.1141,  'HD2': 0.2317,  'C': 0.7341,  'O': -0.5894},
 'ILE': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0597,  'HA': 0.0869,  'CB': 0.1303,  'HB': 0.0187,  'CG2': -0.3204,  'HG21': 0.0882,  'HG22': 0.0882,  'HG23': 0.0882,  'CG1': -0.043,  'HG12': 0.0236,  'HG13': 0.0236,  'CD1': -0.066,  'HD11': 0.0186,  'HD12': 0.0186,  'HD13': 0.0186,  'C': 0.5973,  'O': -0.5679},
 'LEU': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0518,  'HA': 0.0922,  'CB': -0.1102,  'HB2': 0.0457,  'HB3': 0.0457,  'CG': 0.3531,  'HG': -0.0361,  'CD1': -0.4121,  'HD11': 0.1,  'HD12': 0.1,  'HD13': 0.1,  'CD2': -0.4121,  'HD21': 0.1,  'HD22': 0.1,  'HD23': 0.1,  'C': 0.5973,  'O': -0.5679},
 'LYN': {'N': -0.4157,  'H': 0.2719,  'CA': -0.07206,  'HA': 0.0994,  'CB': -0.04845,  'HB2': 0.034,  'HB3': 0.034,  'CG': 0.06612,  'HG2': 0.01041,  'HG3': 0.01041,  'CD': -0.03768,  'HD2': 0.01155,  'HD3': 0.01155,  'CE': 0.32604,  'HE2': -0.03358,  'HE3': -0.03358,  'NZ': -1.03581,  'HZ2': 0.38604,  'HZ3': 0.38604,  'C': 0.5973,  'O': -0.5679},
 'LYS': {'N': -0.3479,  'H': 0.2747,  'CA': -0.24,  'HA': 0.1426,  'CB': -0.0094,  'HB2': 0.0362,  'HB3': 0.0362,  'CG': 0.0187,  'HG2': 0.0103,  'HG3': 0.0103,  'CD': -0.0479,  'HD2': 0.0621,  'HD3': 0.0621,  'CE': -0.0143,  'HE2': 0.1135,  'HE3': 0.1135,  'NZ': -0.3854,  'HZ1': 0.34,  'HZ2': 0.34,  'HZ3': 0.34,  'C': 0.7341,  'O': -0.5894},
 'MET': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0237,  'HA': 0.088,  'CB': 0.0342,  'HB2': 0.0241,  'HB3': 0.0241,  'CG': 0.0018,  'HG2': 0.044,  'HG3': 0.044,  'SD': -0.2737,  'CE': -0.0536,  'HE1': 0.0684,  'HE2': 0.0684,  'HE3': 0.0684,  'C': 0.5973,  'O': -0.5679},
 'PHE': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0024,  'HA': 0.0978,  'CB': -0.0343,  'HB2': 0.0295,  'HB3': 0.0295,  'CG': 0.0118,  'CD1': -0.1256,  'HD1': 0.133,  'CE1': -0.1704,  'HE1': 0.143,  'CZ': -0.1072,  'HZ': 0.1297,  'CE2': -0.1704,  'HE2': 0.143,  'CD2': -0.1256,  'HD2': 0.133,  'C': 0.5973,  'O': -0.5679},
 'PRO': {'N': -0.2548,  'CD': 0.0192,  'HD2': 0.0391,  'HD3': 0.0391,  'CG': 0.0189,  'HG2': 0.0213,  'HG3': 0.0213,  'CB': -0.007,  'HB2': 0.0253,  'HB3': 0.0253,  'CA': -0.0266,  'HA': 0.0641,  'C': 0.5896,  'O': -0.5748},
 'SER': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0249,  'HA': 0.0843,  'CB': 0.2117,  'HB2': 0.0352,  'HB3': 0.0352,  'OG': -0.6546,  'HG': 0.4275,  'C': 0.5973,  'O': -0.5679},
 'THR': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0389,  'HA': 0.1007,  'CB': 0.3654,  'HB': 0.0043,  'CG2': -0.2438,  'HG21': 0.0642,  'HG22': 0.0642,  'HG23': 0.0642,  'OG1': -0.6761,  'HG1': 0.4102,  'C': 0.5973,  'O': -0.5679},
 'TRP': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0275,  'HA': 0.1123,  'CB': -0.005,  'HB2': 0.0339,  'HB3': 0.0339,  'CG': -0.1415,  'CD1': -0.1638,  'HD1': 0.2062,  'NE1': -0.3418,  'HE1': 0.3412,  'CE2': 0.138,  'CZ2': -0.2601,  'HZ2': 0.1572,  'CH2': -0.1134,  'HH2': 0.1417,  'CZ3': -0.1972,  'HZ3': 0.1447,  'CE3': -0.2387,  'HE3': 0.17,  'CD2': 0.1243,  'C': 0.5973,  'O': -0.5679},
 'TYR': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0014,  'HA': 0.0876,  'CB': -0.0152,  'HB2': 0.0295,  'HB3': 0.0295,  'CG': -0.0011,  'CD1': -0.1906,  'HD1': 0.1699,  'CE1': -0.2341,  'HE1': 0.1656,  'CZ': 0.3226,  'OH': -0.5579,  'HH': 0.3992,  'CE2': -0.2341,  'HE2': 0.1656,  'CD2': -0.1906,  'HD2': 0.1699,  'C': 0.5973,  'O': -0.5679},
 'VAL': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0875,  'HA': 0.0969,  'CB': 0.2985,  'HB': -0.0297,  'CG1': -0.3192,  'HG11': 0.0791,  'HG12': 0.0791,  'HG13': 0.0791,  'CG2': -0.3192,  'HG21': 0.0791,  'HG22': 0.0791,  'HG23': 0.0791,  'C': 0.5973,  'O': -0.5679}
 }

If needed the file can be adapted from another file with the current code

def parse_amber_file(file_content):
    amino_acid_charges = {}
    current_aa = None

    for line in file_content:
        if line.startswith('!entry.') and 'unit.atoms' in line:
            current_aa = line.split('.')[1]
            if current_aa not in amino_acid_charges:
                amino_acid_charges[current_aa] = {}
        elif line.startswith('!'):
            continue
        else:
            splitted_line = line.split()
            if len(splitted_line) == 8 and current_aa is not None:
                atom_name = splitted_line[0]
                charge = float(splitted_line[7])
                amino_acid_charges[current_aa][atom_name] = charge

    return amino_acid_charges

amberfile = open("all_amino94.lib","r").readlines()

amino_acid_charges = parse_amber_file(amberfile)

[BradyAJohnston]

Thanks @tubiana for tracking all of that down! You are right that it won't be a calculation, but colouring by charge should be easily done.

I'll add this in and incorporate with the lipophobicity values from #131 which will make them both available

[BradyAJohnston]

@tubiana is there info on nucleic acids at all?

[tubiana]

I applied the same procedure on the file all_nucleic94

EDIT : I cleanup the " '...

{"DA": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
 "DA3": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
 "DA5": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
 "DAN": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
 "DC": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
 "DC3": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
 "DC5": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
 "DCN": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
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 "RU3": {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
 "RU5": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
 "RUN": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376}
 }
 

[HicksChadW]

Thank you @tubiana and @BradyAJohnston . I unfortunately don't have too much knowledge about the underlying mechanics of the coulombic coloring but I am glad there are smart people like you that can figure it out so quickly haha. I am happy to do some additional digging or testing if you need. Please let me know!

[tubiana]

You're welcome @HicksChadW
@BradyAJohnston, do you have everything you need ? I realised My first copy/paste format wasn't perfect, and I replace the amino acid dict with the RNA Dict T_T
Everything should be fine now...

[BradyAJohnston]

@tubiana should be everything I think. I'll have a play around with incorporating the new data this weekend.

[BradyAJohnston]

Charge information is now added in 2.7.0, and is available as a charge attribute once imported via PDB or opening a local file.